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

C16H21NO3 — CID 2732796

IUPAC2-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1C
InChIInChI=1S/C16H21NO3/c1-10-7-8-12(9-11(10)2)17-15(18)13-5-3-4-6-14(13)16(19)20/h7-9,13-14H,3-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyCRVNXBKXSDJEQW-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.13
Rot. Bonds3

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

2-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 2732796) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID2732796
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1C
InChIInChI=1S/C16H21NO3/c1-10-7-8-12(9-11(10)2)17-15(18)13-5-3-4-6-14(13)16(19)20/h7-9,13-14H,3-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyCRVNXBKXSDJEQW-UHFFFAOYSA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 2732796) is 2-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid is Cc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is CRVNXBKXSDJEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-7-8-12(9-11(10)2)17-15(18)13-5-3-4-6-14(13)16(19)20/h7-9,13-14H,3-6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
2-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2732796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).