N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide

C14H15ClN2O2 — CID 144704139

IUPACN-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide
SMILESCC(=O)CC(C)CC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H15ClN2O2/c1-9(5-10(2)18)6-14(19)17-12-4-3-11(8-16)13(15)7-12/h3-4,7,9H,5-6H2,1-2H3,(H,17,19)
InChIKeyNWYATIWKERPXRN-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.16
Rot. Bonds5

About N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide

N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide (PubChem CID 144704139) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide
PubChem CID144704139
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC NameN-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide
SMILESCC(=O)CC(C)CC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H15ClN2O2/c1-9(5-10(2)18)6-14(19)17-12-4-3-11(8-16)13(15)7-12/h3-4,7,9H,5-6H2,1-2H3,(H,17,19)
InChIKeyNWYATIWKERPXRN-UHFFFAOYSA-N
XLogP3.16
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(butan-2-ylamino)-N-(3-chloro-4-cyanophenyl)acetamide
CID 54918086
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
CID 65417290
N-(3-chloro-4-cyanophenyl)-2-[methyl(1-phenylethyl)amino]acetamide
CID 18191756
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227700
N-(3-chloro-4-cyanophenyl)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide
CID 90454950
N-(3-chloro-4-cyanophenyl)-2-(3,4-dichlorophenyl)acetamide
CID 2448530
2-(5-acetamido-2-methylanilino)-N-(3-chloro-4-cyanophenyl)acetamide
CID 55893081
2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-cyanophenyl)acetamide
CID 2117238
(3S)-5-[4-cyano-3-(trifluoromethyl)anilino]-3-methyl-5-oxopentanoic acid
CID 129392471
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
N-(3-chloro-4-cyanophenyl)-2-(2-hydroxyphenyl)acetamide
CID 80741182

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide (CID 144704139) is N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide is CC(=O)CC(C)CC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide?
The InChIKey is NWYATIWKERPXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-9(5-10(2)18)6-14(19)17-12-4-3-11(8-16)13(15)7-12/h3-4,7,9H,5-6H2,1-2H3,(H,17,19).
What are the key properties of N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide?
N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide has a molecular weight of 278.74 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-3-methyl-5-oxohexanamide is sourced from PubChem (CID 144704139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).