1-(3-chlorophenyl)-N-prop-2-ynylcyclohexane-1-carboxamide

C16H18ClNO — CID 47150754

IUPAC1-(3-chlorophenyl)-N-prop-2-ynylcyclohexane-1-carboxamide
SMILESC#CCNC(=O)C1(c2cccc(Cl)c2)CCCCC1
InChIInChI=1S/C16H18ClNO/c1-2-11-18-15(19)16(9-4-3-5-10-16)13-7-6-8-14(17)12-13/h1,6-8,12H,3-5,9-11H2,(H,18,19)
InChIKeyHGFLQNVPCNAQRB-UHFFFAOYSA-N
MW275.78 g/mol
LogP3.29
Rot. Bonds3

About 1-(3-chlorophenyl)-N-prop-2-ynylcyclohexane-1-carboxamide

1-(3-chlorophenyl)-N-prop-2-ynylcyclohexane-1-carboxamide (PubChem CID 47150754) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-prop-2-ynylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-prop-2-ynylcyclohexane-1-carboxamide
PubChem CID47150754
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name1-(3-chlorophenyl)-N-prop-2-ynylcyclohexane-1-carboxamide
SMILESC#CCNC(=O)C1(c2cccc(Cl)c2)CCCCC1
InChIInChI=1S/C16H18ClNO/c1-2-11-18-15(19)16(9-4-3-5-10-16)13-7-6-8-14(17)12-13/h1,6-8,12H,3-5,9-11H2,(H,18,19)
InChIKeyHGFLQNVPCNAQRB-UHFFFAOYSA-N
XLogP3.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]cyclopentane-1-carboxamide
CID 47088064
1-phenyl-N-prop-2-ynylcyclopentane-1-carboxamide
CID 3502892
1-(3-chlorophenyl)-N-(3-hydroxypropyl)cyclohexane-1-carboxamide
CID 78857739
N-(2-acetamidoethyl)-1-(3-chlorophenyl)cyclobutane-1-carboxamide
CID 46451340
1-(3-chlorophenyl)-N-(5-hydroxypentyl)cyclobutane-1-carboxamide
CID 107318994
1-(3-chlorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)cyclobutane-1-carboxamide
CID 103825229
1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide
CID 60544393
5-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]pentanoic acid
CID 62032503
4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]butanoic acid
CID 43355005
1-(3-chlorophenyl)-N-[2-(ethylsulfonylamino)ethyl]cyclobutane-1-carboxamide
CID 51078722
N-(2-aminoethyl)-1-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 110464710
3-[[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]methyl]benzamide
CID 33097792

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-prop-2-ynylcyclohexane-1-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-prop-2-ynylcyclohexane-1-carboxamide (CID 47150754) is 1-(3-chlorophenyl)-N-prop-2-ynylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-prop-2-ynylcyclohexane-1-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-prop-2-ynylcyclohexane-1-carboxamide is C#CCNC(=O)C1(c2cccc(Cl)c2)CCCCC1.
What is the InChIKey of 1-(3-chlorophenyl)-N-prop-2-ynylcyclohexane-1-carboxamide?
The InChIKey is HGFLQNVPCNAQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-2-11-18-15(19)16(9-4-3-5-10-16)13-7-6-8-14(17)12-13/h1,6-8,12H,3-5,9-11H2,(H,18,19).
What are the key properties of 1-(3-chlorophenyl)-N-prop-2-ynylcyclohexane-1-carboxamide?
1-(3-chlorophenyl)-N-prop-2-ynylcyclohexane-1-carboxamide has a molecular weight of 275.78 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-prop-2-ynylcyclohexane-1-carboxamide is sourced from PubChem (CID 47150754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).