N-but-3-ynyl-1-(4-chlorophenyl)cyclopentane-1-carboxamide

C16H18ClNO — CID 90537906

IUPACN-but-3-ynyl-1-(4-chlorophenyl)cyclopentane-1-carboxamide
SMILESC#CCCNC(=O)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C16H18ClNO/c1-2-3-12-18-15(19)16(10-4-5-11-16)13-6-8-14(17)9-7-13/h1,6-9H,3-5,10-12H2,(H,18,19)
InChIKeyXVLGVQXSYVENDM-UHFFFAOYSA-N
MW275.78 g/mol
LogP3.29
Rot. Bonds4

About N-but-3-ynyl-1-(4-chlorophenyl)cyclopentane-1-carboxamide

N-but-3-ynyl-1-(4-chlorophenyl)cyclopentane-1-carboxamide (PubChem CID 90537906) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is N-but-3-ynyl-1-(4-chlorophenyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-but-3-ynyl-1-(4-chlorophenyl)cyclopentane-1-carboxamide
PubChem CID90537906
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC NameN-but-3-ynyl-1-(4-chlorophenyl)cyclopentane-1-carboxamide
SMILESC#CCCNC(=O)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C16H18ClNO/c1-2-3-12-18-15(19)16(10-4-5-11-16)13-6-8-14(17)9-7-13/h1,6-9H,3-5,10-12H2,(H,18,19)
InChIKeyXVLGVQXSYVENDM-UHFFFAOYSA-N
XLogP3.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-but-3-ynyl-1-(4-chlorophenyl)cyclopentane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-N-ethylcyclohexane-1-carboxamide
CID 118534759
N-(2-aminoethyl)-1-(4-chlorophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119382939
N-[2-(4-aminophenyl)ethyl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119548194
1-(4-chlorophenyl)-N-(3-cyclopropyl-3-hydroxypropyl)cyclopentane-1-carboxamide
CID 71787479
N-[(4-chlorophenyl)methyl]-1-phenylcyclopentane-1-carboxamide
CID 35571496
1-(4-chlorophenyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]cyclopropane-1-carboxamide
CID 115362498
1-phenyl-N-prop-2-ynylcyclopentane-1-carboxamide
CID 3502892
1-(4-chlorophenyl)-N-[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]cyclopentane-1-carboxamide
CID 168737013
1-(4-chlorophenyl)-N-(2-piperidin-3-ylethyl)cyclopentane-1-carboxamide;hydrochloride
CID 119556453
N-[2-(5-acetylthiophen-2-yl)ethyl]-1-(4-chlorophenyl)cyclopentane-1-carboxamide
CID 91817367
1-(4-chlorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]cyclopropane-1-carboxamide
CID 80711321
1-(4-chlorophenyl)-N-(2-pyrrolidin-3-ylethyl)cyclohexane-1-carboxamide;hydrochloride
CID 119534101

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-1-(4-chlorophenyl)cyclopentane-1-carboxamide?
The IUPAC name of N-but-3-ynyl-1-(4-chlorophenyl)cyclopentane-1-carboxamide (CID 90537906) is N-but-3-ynyl-1-(4-chlorophenyl)cyclopentane-1-carboxamide.
What is the SMILES notation for N-but-3-ynyl-1-(4-chlorophenyl)cyclopentane-1-carboxamide?
The canonical SMILES for N-but-3-ynyl-1-(4-chlorophenyl)cyclopentane-1-carboxamide is C#CCCNC(=O)C1(c2ccc(Cl)cc2)CCCC1.
What is the InChIKey of N-but-3-ynyl-1-(4-chlorophenyl)cyclopentane-1-carboxamide?
The InChIKey is XVLGVQXSYVENDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-2-3-12-18-15(19)16(10-4-5-11-16)13-6-8-14(17)9-7-13/h1,6-9H,3-5,10-12H2,(H,18,19).
What are the key properties of N-but-3-ynyl-1-(4-chlorophenyl)cyclopentane-1-carboxamide?
N-but-3-ynyl-1-(4-chlorophenyl)cyclopentane-1-carboxamide has a molecular weight of 275.78 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-1-(4-chlorophenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 90537906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).