1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid

C16H23NO3 — CID 64744281

IUPAC1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
SMILESCOc1cccc(NC2(C(=O)O)CCC(C)C(C)C2)c1
InChIInChI=1S/C16H23NO3/c1-11-7-8-16(15(18)19,10-12(11)2)17-13-5-4-6-14(9-13)20-3/h4-6,9,11-12,17H,7-8,10H2,1-3H3,(H,18,19)
InChIKeyJYNPWAHKQMYDFM-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.39
Rot. Bonds4

About 1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid

1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 64744281) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID64744281
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
SMILESCOc1cccc(NC2(C(=O)O)CCC(C)C(C)C2)c1
InChIInChI=1S/C16H23NO3/c1-11-7-8-16(15(18)19,10-12(11)2)17-13-5-4-6-14(9-13)20-3/h4-6,9,11-12,17H,7-8,10H2,1-3H3,(H,18,19)
InChIKeyJYNPWAHKQMYDFM-UHFFFAOYSA-N
XLogP3.39
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxyanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64513111
1-(3-methoxyanilino)-3,3-dimethylcyclopentane-1-carboxylic acid
CID 80700013
3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid
CID 63910469
1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64514036
1-(3-fluoro-5-methylanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
CID 79049577
1-(3-methoxyanilino)-2-methylsulfonylcyclopentane-1-carboxylic acid
CID 65045078
ethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate
CID 64747242
1-(2-chloroanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
CID 64745463
3-(3-methoxyanilino)-4-methylthiolane-3-carboxylic acid
CID 114285232
N-cyclopropyl-4-(3-methoxyanilino)piperidine-4-carboxamide
CID 155872355
1-[(3-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 55034694
(1S)-N-(3-methoxyphenyl)-2,2-diphenylcyclopropane-1-carboxamide
CID 780566

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid (CID 64744281) is 1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid is COc1cccc(NC2(C(=O)O)CCC(C)C(C)C2)c1.
What is the InChIKey of 1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is JYNPWAHKQMYDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-7-8-16(15(18)19,10-12(11)2)17-13-5-4-6-14(9-13)20-3/h4-6,9,11-12,17H,7-8,10H2,1-3H3,(H,18,19).
What are the key properties of 1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid?
1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 64744281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).