3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid

C20H20N4O3 — CID 24874798

IUPAC3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
SMILESN#Cc1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C20H20N4O3/c21-11-15-12-22-19(23-15)20(27)24-17-8-6-13(7-9-18(25)26)10-16(17)14-4-2-1-3-5-14/h4,6,8,10,12H,1-3,5,7,9H2,(H,22,23)(H,24,27)(H,25,26)
InChIKeyOVRWOXAUBMLRHV-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.51
Rot. Bonds6

About 3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid

3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid (PubChem CID 24874798) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
PubChem CID24874798
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid
SMILESN#Cc1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C20H20N4O3/c21-11-15-12-22-19(23-15)20(27)24-17-8-6-13(7-9-18(25)26)10-16(17)14-4-2-1-3-5-14/h4,6,8,10,12H,1-3,5,7,9H2,(H,22,23)(H,24,27)(H,25,26)
InChIKeyOVRWOXAUBMLRHV-UHFFFAOYSA-N
XLogP3.51
TPSA118.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid (CID 24874798) is 3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid is N#Cc1cnc(C(=O)Nc2ccc(CCC(=O)O)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid?
The InChIKey is OVRWOXAUBMLRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c21-11-15-12-22-19(23-15)20(27)24-17-8-6-13(7-9-18(25)26)10-16(17)14-4-2-1-3-5-14/h4,6,8,10,12H,1-3,5,7,9H2,(H,22,23)(H,24,27)(H,25,26).
What are the key properties of 3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid?
3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid has a molecular weight of 364.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 24874798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).