4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)benzoic acid

C20H20N4O3 — CID 24758272

IUPAC4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)benzoic acid
SMILESCC1(C)CC=C(c2cc(C(=O)O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C20H20N4O3/c1-20(2)7-5-12(6-8-20)15-9-13(19(26)27)3-4-16(15)24-18(25)17-22-11-14(10-21)23-17/h3-5,9,11H,6-8H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyMQEMXHCRAIJXMN-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.83
Rot. Bonds4

About 4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)benzoic acid

4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)benzoic acid (PubChem CID 24758272) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)benzoic acid.

Molecular Properties

Compound Name4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)benzoic acid
PubChem CID24758272
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)benzoic acid
SMILESCC1(C)CC=C(c2cc(C(=O)O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C20H20N4O3/c1-20(2)7-5-12(6-8-20)15-9-13(19(26)27)3-4-16(15)24-18(25)17-22-11-14(10-21)23-17/h3-5,9,11H,6-8H2,1-2H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyMQEMXHCRAIJXMN-UHFFFAOYSA-N
XLogP3.83
TPSA118.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)benzoic acid?
The IUPAC name of 4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)benzoic acid (CID 24758272) is 4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)benzoic acid.
What is the SMILES notation for 4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)benzoic acid?
The canonical SMILES for 4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)benzoic acid is CC1(C)CC=C(c2cc(C(=O)O)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)benzoic acid?
The InChIKey is MQEMXHCRAIJXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-20(2)7-5-12(6-8-20)15-9-13(19(26)27)3-4-16(15)24-18(25)17-22-11-14(10-21)23-17/h3-5,9,11H,6-8H2,1-2H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)benzoic acid?
4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)benzoic acid has a molecular weight of 364.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyano-1H-imidazole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexen-1-yl)benzoic acid is sourced from PubChem (CID 24758272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).