4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid

C26H33N3O3 — CID 58993774

IUPAC4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(C(=O)Nc2ccc(C3CCC(C(=O)O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C26H33N3O3/c1-16-15-27-23(28-16)24(30)29-22-9-8-20(17-4-6-19(7-5-17)25(31)32)14-21(22)18-10-12-26(2,3)13-11-18/h8-10,14-15,17,19H,4-7,11-13H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyWFGKEUUCUIRFHG-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.92
Rot. Bonds5

About 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid

4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 58993774) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid
PubChem CID58993774
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(C(=O)Nc2ccc(C3CCC(C(=O)O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C26H33N3O3/c1-16-15-27-23(28-16)24(30)29-22-9-8-20(17-4-6-19(7-5-17)25(31)32)14-21(22)18-10-12-26(2,3)13-11-18/h8-10,14-15,17,19H,4-7,11-13H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyWFGKEUUCUIRFHG-UHFFFAOYSA-N
XLogP5.92
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid (CID 58993774) is 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid is Cc1cnc(C(=O)Nc2ccc(C3CCC(C(=O)O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is WFGKEUUCUIRFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-16-15-27-23(28-16)24(30)29-22-9-8-20(17-4-6-19(7-5-17)25(31)32)14-21(22)18-10-12-26(2,3)13-11-18/h8-10,14-15,17,19H,4-7,11-13H2,1-3H3,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid?
4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 435.57 g/mol, XLogP of 5.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[(5-methyl-1H-imidazole-2-carbonyl)amino]phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58993774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).