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

C18H25NO3 — CID 120672295

IUPAC4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCCCC(NC(=O)C1CCC(C(=O)O)CC1)c1ccccc1
InChIInChI=1S/C18H25NO3/c1-2-6-16(13-7-4-3-5-8-13)19-17(20)14-9-11-15(12-10-14)18(21)22/h3-5,7-8,14-16H,2,6,9-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyXCRXWFQOTWBAOB-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.54
Rot. Bonds6

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

4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 120672295) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID120672295
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCCCC(NC(=O)C1CCC(C(=O)O)CC1)c1ccccc1
InChIInChI=1S/C18H25NO3/c1-2-6-16(13-7-4-3-5-8-13)19-17(20)14-9-11-15(12-10-14)18(21)22/h3-5,7-8,14-16H,2,6,9-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyXCRXWFQOTWBAOB-UHFFFAOYSA-N
XLogP3.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-phenylbutyl]oxane-4-carboxamide
CID 95203312
4-(1,3-diphenylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674093
N-[(1S)-1-phenylbutyl]-1-sulfamoylpiperidine-4-carboxamide
CID 31977352
4-(1-phenylbut-3-ynylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674180
N-(2-bromo-1-phenylethyl)cyclopropanecarboxamide
CID 114311037
tert-butyl 4-(1-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 43017509
1-(2-nitrophenyl)-N-(1-phenylbutyl)piperidine-4-carboxamide
CID 17499311
1-[2-oxo-2-(1-phenylbutylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 119904107
(2R)-N-(1-phenylbutyl)piperidine-2-carboxamide
CID 104913042
(2S)-N-(1-phenylbutyl)piperidine-2-carboxamide
CID 104913043
3-methyl-N-(1-phenylbutyl)pyrrolidine-2-carboxamide
CID 102778018
N-(1-phenylpropyl)piperidine-4-carboxamide;hydrochloride
CID 119279862

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid (CID 120672295) is 4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid is CCCC(NC(=O)C1CCC(C(=O)O)CC1)c1ccccc1.
What is the InChIKey of 4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is XCRXWFQOTWBAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-2-6-16(13-7-4-3-5-8-13)19-17(20)14-9-11-15(12-10-14)18(21)22/h3-5,7-8,14-16H,2,6,9-12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid?
4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).