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162224365 molecular structure
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3-cyclohexyl-N-{N-[3-(1H-imidazol-4-yl)propyl]carbamimidoyl}propanamide

ChemBase ID: 130080
Molecular Formular: C16H27N5O
Molecular Mass: 305.41848
Monoisotopic Mass: 305.22156051
SMILES and InChIs

SMILES:
c1c(nc[nH]1)CCCNC(=N)NC(=O)CCC1CCCCC1
Canonical SMILES:
N=C(NC(=O)CCC1CCCCC1)NCCCc1c[nH]cn1
InChI:
InChI=1S/C16H27N5O/c17-16(19-10-4-7-14-11-18-12-20-14)21-15(22)9-8-13-5-2-1-3-6-13/h11-13H,1-10H2,(H,18,20)(H3,17,19,21,22)
InChIKey:
QBGKYFYOFBXHFM-UHFFFAOYSA-N

Cite this record

CBID:130080 http://www.chembase.cn/molecule-130080.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-cyclohexyl-N-{N-[3-(1H-imidazol-4-yl)propyl]carbamimidoyl}propanamide
IUPAC Traditional name
UR-AK49
Synonyms
UR-AK49
UR-AK49
PubChem SID
162224365
PubChem CID
25149433
CHEMBL
486974
Chemspider ID
21486130
Wikipedia Title
UR-AK49

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.410344  H Acceptors
H Donor LogD (pH = 5.5) -0.50682193 
LogD (pH = 7.4) 1.6350045  Log P 1.9320333 
Molar Refractivity 96.9551 cm3 Polarizability 33.354733 Å3
Polar Surface Area 93.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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