2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid

C18H25NO3 — CID 650565

IUPAC2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)NCCCCc1ccccc1
InChIInChI=1S/C18H25NO3/c20-17(15-11-4-5-12-16(15)18(21)22)19-13-7-6-10-14-8-2-1-3-9-14/h1-3,8-9,15-16H,4-7,10-13H2,(H,19,20)(H,21,22)
InChIKeyIXLNPBARHKASTP-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.02
Rot. Bonds7

About 2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid

2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 650565) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID650565
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)NCCCCc1ccccc1
InChIInChI=1S/C18H25NO3/c20-17(15-11-4-5-12-16(15)18(21)22)19-13-7-6-10-14-8-2-1-3-9-14/h1-3,8-9,15-16H,4-7,10-13H2,(H,19,20)(H,21,22)
InChIKeyIXLNPBARHKASTP-UHFFFAOYSA-N
XLogP3.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid (CID 650565) is 2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)NCCCCc1ccccc1.
What is the InChIKey of 2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is IXLNPBARHKASTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c20-17(15-11-4-5-12-16(15)18(21)22)19-13-7-6-10-14-8-2-1-3-9-14/h1-3,8-9,15-16H,4-7,10-13H2,(H,19,20)(H,21,22).
What are the key properties of 2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid?
2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 650565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).