4-[5-(2,2-dimethylpropanoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid

C19H28N2O3 — CID 122029833

IUPAC4-[5-(2,2-dimethylpropanoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(NC(=O)C(C)(C)C)cc1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H28N2O3/c1-12-5-8-15(21-18(24)19(2,3)4)11-16(12)20-14-9-6-13(7-10-14)17(22)23/h5,8,11,13-14,20H,6-7,9-10H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyJSMXAFYVDYKVMA-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.03
Rot. Bonds4

About 4-[5-(2,2-dimethylpropanoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid

4-[5-(2,2-dimethylpropanoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid (PubChem CID 122029833) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 4-[5-(2,2-dimethylpropanoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(2,2-dimethylpropanoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid
PubChem CID122029833
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name4-[5-(2,2-dimethylpropanoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(NC(=O)C(C)(C)C)cc1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H28N2O3/c1-12-5-8-15(21-18(24)19(2,3)4)11-16(12)20-14-9-6-13(7-10-14)17(22)23/h5,8,11,13-14,20H,6-7,9-10H2,1-4H3,(H,21,24)(H,22,23)
InChIKeyJSMXAFYVDYKVMA-UHFFFAOYSA-N
XLogP4.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120673576
4-[5-(dimethylcarbamoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid
CID 122033861
N-[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]piperidine-4-carboxamide
CID 119321946
N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]piperidine-4-carboxamide
CID 119321965
N-[3-[(6-fluoro-2,3-dihydro-1H-inden-1-yl)amino]-4-methylphenyl]-2,2-dimethylpropanamide
CID 166202533
9-amino-N-[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120989651
N-[4-methyl-3-[(1-oxothian-4-yl)amino]phenyl]acetamide
CID 54981288
N-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]-2-hydroxycyclopentane-1-carboxamide
CID 110015790
N-[4-methyl-3-(piperidin-4-ylamino)phenyl]propanamide
CID 61016600
5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid
CID 63652956
4-[[5-(2,2-dimethylpropanoylamino)-2-methylanilino]methyl]benzoic acid
CID 122029834
4-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid
CID 122029926

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,2-dimethylpropanoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-(2,2-dimethylpropanoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid (CID 122029833) is 4-[5-(2,2-dimethylpropanoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(2,2-dimethylpropanoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-(2,2-dimethylpropanoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid is Cc1ccc(NC(=O)C(C)(C)C)cc1NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[5-(2,2-dimethylpropanoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid?
The InChIKey is JSMXAFYVDYKVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-12-5-8-15(21-18(24)19(2,3)4)11-16(12)20-14-9-6-13(7-10-14)17(22)23/h5,8,11,13-14,20H,6-7,9-10H2,1-4H3,(H,21,24)(H,22,23).
What are the key properties of 4-[5-(2,2-dimethylpropanoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid?
4-[5-(2,2-dimethylpropanoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid has a molecular weight of 332.44 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,2-dimethylpropanoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122029833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).