4-[[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid

C20H28N2O4 — CID 120673576

IUPAC4-[[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(NC(=O)C2CCC(C(=O)O)CC2)cc1NC(=O)C(C)(C)C
InChIInChI=1S/C20H28N2O4/c1-12-5-10-15(11-16(12)22-19(26)20(2,3)4)21-17(23)13-6-8-14(9-7-13)18(24)25/h5,10-11,13-14H,6-9H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)
InChIKeyXQCDAFLRFSQSPM-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.81
Rot. Bonds4

About 4-[[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid

4-[[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120673576) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 4-[[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120673576
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name4-[[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(NC(=O)C2CCC(C(=O)O)CC2)cc1NC(=O)C(C)(C)C
InChIInChI=1S/C20H28N2O4/c1-12-5-10-15(11-16(12)22-19(26)20(2,3)4)21-17(23)13-6-8-14(9-7-13)18(24)25/h5,10-11,13-14H,6-9H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)
InChIKeyXQCDAFLRFSQSPM-UHFFFAOYSA-N
XLogP3.81
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]piperidine-4-carboxamide
CID 119321965
4-[5-(2,2-dimethylpropanoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid
CID 122029833
N-[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]piperidine-4-carboxamide
CID 119321946
N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015790
4-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782954
N-[3-[[2-(4-fluorophenoxy)-2-methylpropanoyl]amino]-4-methylphenyl]cyclopropanecarboxamide
CID 87001215
N-(5-acetamido-2-methylphenyl)cyclopentanecarboxamide
CID 46455101
4-tert-butyl-N-[2-methyl-5-(propanoylamino)phenyl]cyclohexane-1-carboxamide
CID 46467347
N-[3-(2,2-dimethylpropanoylamino)phenyl]cyclopropanecarboxamide
CID 17204538
9-amino-N-[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120989651
N-[3-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]-4-methylphenyl]cyclopropanecarboxamide
CID 55898202
N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119321959

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 120673576) is 4-[[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid is Cc1ccc(NC(=O)C2CCC(C(=O)O)CC2)cc1NC(=O)C(C)(C)C.
What is the InChIKey of 4-[[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is XQCDAFLRFSQSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-12-5-10-15(11-16(12)22-19(26)20(2,3)4)21-17(23)13-6-8-14(9-7-13)18(24)25/h5,10-11,13-14H,6-9H2,1-4H3,(H,21,23)(H,22,26)(H,24,25).
What are the key properties of 4-[[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
4-[[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).