2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic acid

C21H23NO3 — CID 4314943

IUPAC2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO3/c23-20(17-13-7-8-14-18(17)21(24)25)22-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,17-19H,7-8,13-14H2,(H,22,23)(H,24,25)
InChIKeyMMLMUEBHVMHOEP-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.78
Rot. Bonds5

About 2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic acid

2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 4314943) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID4314943
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO3/c23-20(17-13-7-8-14-18(17)21(24)25)22-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,17-19H,7-8,13-14H2,(H,22,23)(H,24,25)
InChIKeyMMLMUEBHVMHOEP-UHFFFAOYSA-N
XLogP3.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic acid (CID 4314943) is 2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is MMLMUEBHVMHOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c23-20(17-13-7-8-14-18(17)21(24)25)22-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,17-19H,7-8,13-14H2,(H,22,23)(H,24,25).
What are the key properties of 2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic acid?
2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 337.42 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 4314943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).