3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide

C16H12Cl2N2O — CID 35905657

IUPAC3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc(C#N)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2O/c1-10(12-5-6-14(17)15(18)8-12)20-16(21)13-4-2-3-11(7-13)9-19/h2-8,10H,1H3,(H,20,21)/t10-/m0/s1
InChIKeyGTZXMGAECWVDAY-JTQLQIEISA-N
MW319.19 g/mol
LogP4.36
Rot. Bonds3

About 3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide

3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide (PubChem CID 35905657) has the molecular formula C16H12Cl2N2O and a molecular weight of 319.19 g/mol. Its IUPAC name is 3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide
PubChem CID35905657
Molecular FormulaC16H12Cl2N2O
Molecular Weight319.19 g/mol
Exact Mass318.03
IUPAC Name3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc(C#N)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2O/c1-10(12-5-6-14(17)15(18)8-12)20-16(21)13-4-2-3-11(7-13)9-19/h2-8,10H,1H3,(H,20,21)/t10-/m0/s1
InChIKeyGTZXMGAECWVDAY-JTQLQIEISA-N
XLogP4.36
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyano-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60739766
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3-cyano-N-[(1R)-1-naphthalen-2-ylethyl]benzamide
CID 7899681
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 793526
3-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 42959635
3-cyano-N-[1-(2,4-dichlorophenyl)ethyl]benzamide
CID 4822223
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyanobenzamide
CID 18143433
3-(chloromethyl)-N-[1-(3,4-dichlorophenyl)ethyl]benzamide
CID 43470617
3-cyano-N-[1-(4-pyrrol-1-ylphenyl)ethyl]benzamide
CID 56725041
N-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide
CID 75499944
3-cyano-N-[(2R)-3-methylbutan-2-yl]benzamide
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3-cyano-N-(2,4-dimethylpentan-3-yl)benzamide
CID 24961543

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide?
The IUPAC name of 3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide (CID 35905657) is 3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide.
What is the SMILES notation for 3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide?
The canonical SMILES for 3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide is C[C@H](NC(=O)c1cccc(C#N)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide?
The InChIKey is GTZXMGAECWVDAY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H12Cl2N2O/c1-10(12-5-6-14(17)15(18)8-12)20-16(21)13-4-2-3-11(7-13)9-19/h2-8,10H,1H3,(H,20,21)/t10-/m0/s1.
What are the key properties of 3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide?
3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide has a molecular weight of 319.19 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]benzamide is sourced from PubChem (CID 35905657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).