1-(4-chlorophenyl)-N-(3-ethynylphenyl)cyclobutane-1-carboxamide

C19H16ClNO — CID 55514323

IUPAC1-(4-chlorophenyl)-N-(3-ethynylphenyl)cyclobutane-1-carboxamide
SMILESC#Cc1cccc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)c1
InChIInChI=1S/C19H16ClNO/c1-2-14-5-3-6-17(13-14)21-18(22)19(11-4-12-19)15-7-9-16(20)10-8-15/h1,3,5-10,13H,4,11-12H2,(H,21,22)
InChIKeyKEIBHSCOWXXSIQ-UHFFFAOYSA-N
MW309.80 g/mol
LogP4.38
Rot. Bonds3

About 1-(4-chlorophenyl)-N-(3-ethynylphenyl)cyclobutane-1-carboxamide

1-(4-chlorophenyl)-N-(3-ethynylphenyl)cyclobutane-1-carboxamide (PubChem CID 55514323) has the molecular formula C19H16ClNO and a molecular weight of 309.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(3-ethynylphenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(3-ethynylphenyl)cyclobutane-1-carboxamide
PubChem CID55514323
Molecular FormulaC19H16ClNO
Molecular Weight309.80 g/mol
Exact Mass309.09
IUPAC Name1-(4-chlorophenyl)-N-(3-ethynylphenyl)cyclobutane-1-carboxamide
SMILESC#Cc1cccc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)c1
InChIInChI=1S/C19H16ClNO/c1-2-14-5-3-6-17(13-14)21-18(22)19(11-4-12-19)15-7-9-16(20)10-8-15/h1,3,5-10,13H,4,11-12H2,(H,21,22)
InChIKeyKEIBHSCOWXXSIQ-UHFFFAOYSA-N
XLogP4.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 54.38
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

N-(3-ethynylphenyl)-1-(4-fluorophenyl)cyclobutane-1-carboxamide
CID 46535412
1-(4-chlorophenyl)-N-phenylcyclopentane-1-carboxamide
CID 22236982
1-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide
CID 26086733
1-(4-chlorophenyl)-N-(4-methylsulfanylphenyl)cyclobutane-1-carboxamide
CID 55415843
3-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N-methylbenzamide
CID 43000556
1-(3-chlorophenyl)-N-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 31779380
2-chloro-5-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]-N,N-dimethylbenzamide
CID 55674742
1-(4-chlorophenyl)-N-(4-cyanophenyl)cyclopropane-1-carboxamide
CID 26289781
1-(4-chlorophenyl)-N-(3-morpholin-4-ylsulfonylphenyl)cyclopentane-1-carboxamide
CID 17477829
N-(3-acetylphenyl)-1-(4-fluorophenyl)cyclobutane-1-carboxamide
CID 110439190
6-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]-N-hydroxy-1-benzothiophene-2-carboxamide
CID 11269595
N-[2-(3-ethynylanilino)-2-oxoethyl]-1-(3-fluorophenyl)-N-methylcyclobutane-1-carboxamide
CID 55992203

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(3-ethynylphenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(3-ethynylphenyl)cyclobutane-1-carboxamide (CID 55514323) is 1-(4-chlorophenyl)-N-(3-ethynylphenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(3-ethynylphenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(3-ethynylphenyl)cyclobutane-1-carboxamide is C#Cc1cccc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(3-ethynylphenyl)cyclobutane-1-carboxamide?
The InChIKey is KEIBHSCOWXXSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO/c1-2-14-5-3-6-17(13-14)21-18(22)19(11-4-12-19)15-7-9-16(20)10-8-15/h1,3,5-10,13H,4,11-12H2,(H,21,22).
What are the key properties of 1-(4-chlorophenyl)-N-(3-ethynylphenyl)cyclobutane-1-carboxamide?
1-(4-chlorophenyl)-N-(3-ethynylphenyl)cyclobutane-1-carboxamide has a molecular weight of 309.80 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(3-ethynylphenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 55514323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).