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

C21H22N4O3 — CID 24874804

IUPAC2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1
InChIInChI=1S/C21H22N4O3/c1-21(2,20(27)28)14-8-9-17(16(10-14)13-6-4-3-5-7-13)25-19(26)18-23-12-15(11-22)24-18/h6,8-10,12H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyPWCNJUDNYXFGMK-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.85
Rot. Bonds5

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

2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]-2-methylpropanoic acid (PubChem CID 24874804) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]-2-methylpropanoic acid
PubChem CID24874804
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1
InChIInChI=1S/C21H22N4O3/c1-21(2,20(27)28)14-8-9-17(16(10-14)13-6-4-3-5-7-13)25-19(26)18-23-12-15(11-22)24-18/h6,8-10,12H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyPWCNJUDNYXFGMK-UHFFFAOYSA-N
XLogP3.85
TPSA118.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]-2-methylpropanoic acid (CID 24874804) is 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1.
What is the InChIKey of 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]-2-methylpropanoic acid?
The InChIKey is PWCNJUDNYXFGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-21(2,20(27)28)14-8-9-17(16(10-14)13-6-4-3-5-7-13)25-19(26)18-23-12-15(11-22)24-18/h6,8-10,12H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]-2-methylpropanoic acid?
2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]-2-methylpropanoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(cyclohexen-1-yl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 24874804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).