1-(2-carbamoyl-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid

C16H22N2O3 — CID 62307229

IUPAC1-(2-carbamoyl-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid
SMILESCc1ccc(C(N)=O)c(NC2(C(=O)O)CCC(C)CC2)c1
InChIInChI=1S/C16H22N2O3/c1-10-5-7-16(8-6-10,15(20)21)18-13-9-11(2)3-4-12(13)14(17)19/h3-4,9-10,18H,5-8H2,1-2H3,(H2,17,19)(H,20,21)
InChIKeyJZGKLYCYOKSPJM-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.54
Rot. Bonds4

About 1-(2-carbamoyl-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid

1-(2-carbamoyl-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 62307229) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(2-carbamoyl-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-carbamoyl-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid
PubChem CID62307229
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(2-carbamoyl-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid
SMILESCc1ccc(C(N)=O)c(NC2(C(=O)O)CCC(C)CC2)c1
InChIInChI=1S/C16H22N2O3/c1-10-5-7-16(8-6-10,15(20)21)18-13-9-11(2)3-4-12(13)14(17)19/h3-4,9-10,18H,5-8H2,1-2H3,(H2,17,19)(H,20,21)
InChIKeyJZGKLYCYOKSPJM-UHFFFAOYSA-N
XLogP2.54
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-carbamoyl-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-carbamoyl-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid (CID 62307229) is 1-(2-carbamoyl-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-carbamoyl-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-carbamoyl-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid is Cc1ccc(C(N)=O)c(NC2(C(=O)O)CCC(C)CC2)c1.
What is the InChIKey of 1-(2-carbamoyl-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is JZGKLYCYOKSPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10-5-7-16(8-6-10,15(20)21)18-13-9-11(2)3-4-12(13)14(17)19/h3-4,9-10,18H,5-8H2,1-2H3,(H2,17,19)(H,20,21).
What are the key properties of 1-(2-carbamoyl-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid?
1-(2-carbamoyl-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carbamoyl-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 62307229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).