N-[2-(4-chlorophenyl)ethyl]-3-(3-cyanophenyl)prop-2-ynamide

C18H13ClN2O — CID 68943429

IUPACN-[2-(4-chlorophenyl)ethyl]-3-(3-cyanophenyl)prop-2-ynamide
SMILESN#Cc1cccc(C#CC(=O)NCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H13ClN2O/c19-17-7-4-14(5-8-17)10-11-21-18(22)9-6-15-2-1-3-16(12-15)13-20/h1-5,7-8,12H,10-11H2,(H,21,22)
InChIKeyLGBIYAAHNFRWLL-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.92
Rot. Bonds3

About N-[2-(4-chlorophenyl)ethyl]-3-(3-cyanophenyl)prop-2-ynamide

N-[2-(4-chlorophenyl)ethyl]-3-(3-cyanophenyl)prop-2-ynamide (PubChem CID 68943429) has the molecular formula C18H13ClN2O and a molecular weight of 308.77 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-(3-cyanophenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-3-(3-cyanophenyl)prop-2-ynamide
PubChem CID68943429
Molecular FormulaC18H13ClN2O
Molecular Weight308.77 g/mol
Exact Mass308.07
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-3-(3-cyanophenyl)prop-2-ynamide
SMILESN#Cc1cccc(C#CC(=O)NCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H13ClN2O/c19-17-7-4-14(5-8-17)10-11-21-18(22)9-6-15-2-1-3-16(12-15)13-20/h1-5,7-8,12H,10-11H2,(H,21,22)
InChIKeyLGBIYAAHNFRWLL-UHFFFAOYSA-N
XLogP2.92
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-N-(2-phenylethyl)prop-2-ynamide
CID 23627864
3-(3-chlorophenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-ynamide
CID 68947547
N-[2-(3-chlorophenyl)ethyl]-3-(3,5-dichlorophenyl)prop-2-ynamide
CID 68945819
1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea
CID 155436717
3-(4-fluoro-3-methylphenyl)-N-(2-phenylethyl)prop-2-ynamide
CID 68941446
N-[2-(3-chlorophenyl)ethyl]-3-cyanobenzamide
CID 31251030
1-N,3-N-bis[2-(4-chlorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 1242332
3-(3-chlorophenyl)-N-[2-[2-(trifluoromethyl)phenyl]ethyl]prop-2-ynamide
CID 68945575
N-[2-(4-chlorophenyl)ethyl]-N'-(cyanomethyl)oxamide
CID 61380619
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-cyanobenzamide
CID 110787591
methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate
CID 67072629
N-[2-(4-chlorophenyl)ethyl]-2-cyano-2-phenylacetamide
CID 62878231

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-(3-cyanophenyl)prop-2-ynamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-(3-cyanophenyl)prop-2-ynamide (CID 68943429) is N-[2-(4-chlorophenyl)ethyl]-3-(3-cyanophenyl)prop-2-ynamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3-(3-cyanophenyl)prop-2-ynamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-(3-cyanophenyl)prop-2-ynamide is N#Cc1cccc(C#CC(=O)NCCc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-(3-cyanophenyl)prop-2-ynamide?
The InChIKey is LGBIYAAHNFRWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O/c19-17-7-4-14(5-8-17)10-11-21-18(22)9-6-15-2-1-3-16(12-15)13-20/h1-5,7-8,12H,10-11H2,(H,21,22).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-(3-cyanophenyl)prop-2-ynamide?
N-[2-(4-chlorophenyl)ethyl]-3-(3-cyanophenyl)prop-2-ynamide has a molecular weight of 308.77 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-3-(3-cyanophenyl)prop-2-ynamide is sourced from PubChem (CID 68943429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).