2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide

C15H19ClN2O — CID 22104897

IUPAC2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide
SMILESCc1ccc(CC(=O)NC(C)(C#N)C(C)C)c(Cl)c1
InChIInChI=1S/C15H19ClN2O/c1-10(2)15(4,9-17)18-14(19)8-12-6-5-11(3)7-13(12)16/h5-7,10H,8H2,1-4H3,(H,18,19)
InChIKeyIHDWFBPRPICUNB-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.25
Rot. Bonds4

About 2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide

2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide (PubChem CID 22104897) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide
PubChem CID22104897
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide
SMILESCc1ccc(CC(=O)NC(C)(C#N)C(C)C)c(Cl)c1
InChIInChI=1S/C15H19ClN2O/c1-10(2)15(4,9-17)18-14(19)8-12-6-5-11(3)7-13(12)16/h5-7,10H,8H2,1-4H3,(H,18,19)
InChIKeyIHDWFBPRPICUNB-UHFFFAOYSA-N
XLogP3.25
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(4-methylanilino)acetamide
CID 94183956
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2651143
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2651144
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3,5-dimethylanilino)acetamide
CID 51726807
2-(2-chloroanilino)-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 43015934
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-fluorophenyl)acetamide
CID 39963780
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567821
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 2651054
2-[2-chloro-5-(hydroxymethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 95292352
2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid
CID 23206113
1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one
CID 106865329
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579100

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide?
The IUPAC name of 2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide (CID 22104897) is 2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide is Cc1ccc(CC(=O)NC(C)(C#N)C(C)C)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide?
The InChIKey is IHDWFBPRPICUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-10(2)15(4,9-17)18-14(19)8-12-6-5-11(3)7-13(12)16/h5-7,10H,8H2,1-4H3,(H,18,19).
What are the key properties of 2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide?
2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide has a molecular weight of 278.78 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylphenyl)-N-(2-cyano-3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 22104897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).