4-(1-phenylbut-3-ynylcarbamoyl)cyclohexane-1-carboxylic acid

C18H21NO3 — CID 120674180

IUPAC4-(1-phenylbut-3-ynylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESC#CCC(NC(=O)C1CCC(C(=O)O)CC1)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-2-6-16(13-7-4-3-5-8-13)19-17(20)14-9-11-15(12-10-14)18(21)22/h1,3-5,7-8,14-16H,6,9-12H2,(H,19,20)(H,21,22)
InChIKeyGAQKXQCJYZPYBM-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.76
Rot. Bonds5

About 4-(1-phenylbut-3-ynylcarbamoyl)cyclohexane-1-carboxylic acid

4-(1-phenylbut-3-ynylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 120674180) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-(1-phenylbut-3-ynylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(1-phenylbut-3-ynylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID120674180
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name4-(1-phenylbut-3-ynylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESC#CCC(NC(=O)C1CCC(C(=O)O)CC1)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-2-6-16(13-7-4-3-5-8-13)19-17(20)14-9-11-15(12-10-14)18(21)22/h1,3-5,7-8,14-16H,6,9-12H2,(H,19,20)(H,21,22)
InChIKeyGAQKXQCJYZPYBM-UHFFFAOYSA-N
XLogP2.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120672295
4-(1,3-diphenylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674093
N-(2-bromo-1-phenylethyl)cyclopropanecarboxamide
CID 114311037
N-(2-hydroxy-1-phenylethyl)cyclobutanecarboxamide
CID 63184812
N-[(1S)-2-hydroxy-1-phenylethyl]cyclobutanecarboxamide
CID 103945021
4-[[cyclopentyl(phenyl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672939
N-[(1R)-2-hydroxy-1-phenylethyl]piperidine-4-carboxamide
CID 103951345
N-[(1S)-1-phenylbut-3-ynyl]naphthalene-2-carboxamide
CID 97057426
(3R)-3-(cyclohexanecarbonylamino)-3-phenylpropanoate
CID 8022396
N-(1-phenylpropyl)piperidine-4-carboxamide;hydrochloride
CID 119279862
1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599
1-(1-phenylbut-3-ynyl)-3-prop-2-enylurea
CID 75390293

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylbut-3-ynylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(1-phenylbut-3-ynylcarbamoyl)cyclohexane-1-carboxylic acid (CID 120674180) is 4-(1-phenylbut-3-ynylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(1-phenylbut-3-ynylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(1-phenylbut-3-ynylcarbamoyl)cyclohexane-1-carboxylic acid is C#CCC(NC(=O)C1CCC(C(=O)O)CC1)c1ccccc1.
What is the InChIKey of 4-(1-phenylbut-3-ynylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is GAQKXQCJYZPYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-2-6-16(13-7-4-3-5-8-13)19-17(20)14-9-11-15(12-10-14)18(21)22/h1,3-5,7-8,14-16H,6,9-12H2,(H,19,20)(H,21,22).
What are the key properties of 4-(1-phenylbut-3-ynylcarbamoyl)cyclohexane-1-carboxylic acid?
4-(1-phenylbut-3-ynylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylbut-3-ynylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120674180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).