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MFCD08445222 molecular structure
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[(1-ethylpyrrolidin-2-yl)methyl]urea

ChemBase ID: 280029
Molecular Formular: C8H17N3O
Molecular Mass: 171.24008
Monoisotopic Mass: 171.13716218
SMILES and InChIs

SMILES:
C(=O)(NCC1N(CCC1)CC)N
Canonical SMILES:
CCN1CCCC1CNC(=O)N
InChI:
InChI=1S/C8H17N3O/c1-2-11-5-3-4-7(11)6-10-8(9)12/h7H,2-6H2,1H3,(H3,9,10,12)
InChIKey:
YFKFZLXPHYBZIO-UHFFFAOYSA-N

Cite this record

CBID:280029 http://www.chembase.cn/molecule-280029.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1-ethylpyrrolidin-2-yl)methyl]urea
IUPAC Traditional name
(1-ethylpyrrolidin-2-yl)methylurea
Synonyms
N-[(1-ethylpyrrolidin-2-yl)methyl]urea
MDL Number
MFCD08445222
PubChem SID
180665560
PubChem CID
16228630

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87066 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228630 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.7350025  H Acceptors
H Donor LogD (pH = 5.5) -3.4785838 
LogD (pH = 7.4) -1.8662164  Log P -0.29914078 
Molar Refractivity 48.0182 cm3 Polarizability 18.61435 Å3
Polar Surface Area 58.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.35 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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