Home > Compound List > Compound details
 molecular structure
click picture or here to close

1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-2-(3-methylphenyl)ethan-1-one

ChemBase ID: 470803
Molecular Formular: C20H33N3O
Molecular Mass: 331.49552
Monoisotopic Mass: 331.26236269
SMILES and InChIs

SMILES:
N1(C(=O)Cc2cc(ccc2)C)CC(N(CCCN(C)C)C)CCC1
Canonical SMILES:
CN(CCCN(C1CCCN(C1)C(=O)Cc1cccc(c1)C)C)C
InChI:
InChI=1S/C20H33N3O/c1-17-8-5-9-18(14-17)15-20(24)23-13-6-10-19(16-23)22(4)12-7-11-21(2)3/h5,8-9,14,19H,6-7,10-13,15-16H2,1-4H3
InChIKey:
YTGSCERLFQYQOH-UHFFFAOYSA-N

Cite this record

CBID:470803 http://www.chembase.cn/molecule-470803.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-2-(3-methylphenyl)ethan-1-one
IUPAC Traditional name
1-(3-{[3-(dimethylamino)propyl](methyl)amino}piperidin-1-yl)-2-(3-methylphenyl)ethanone
Synonyms
N,N,N'-trimethyl-N'-{1-[(3-methylphenyl)acetyl]-3-piperidinyl}-1,3-propanediamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 34019392 external link Add to cart
Data Source Data ID Price
ChemBridge
34019392 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -3.0294983  LogD (pH = 7.4) -0.41835663 
Log P 2.3276384  Molar Refractivity 102.1372 cm3
Polarizability 39.58807 Å3 Polar Surface Area 26.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.59  LOG S -1.35 
Polar Surface Area 26.79 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle