N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide

C12H14ClNO2 — CID 22111327

IUPACN-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1ccc(Cl)cc1)C(C)=O
InChIInChI=1S/C12H14ClNO2/c1-8(15)12(14-9(2)16)7-10-3-5-11(13)6-4-10/h3-6,12H,7H2,1-2H3,(H,14,16)
InChIKeyALOUVIUVQHDWQR-UHFFFAOYSA-N
MW239.70 g/mol
LogP1.98
Rot. Bonds4

About N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide

N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide (PubChem CID 22111327) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide
PubChem CID22111327
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC NameN-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1ccc(Cl)cc1)C(C)=O
InChIInChI=1S/C12H14ClNO2/c1-8(15)12(14-9(2)16)7-10-3-5-11(13)6-4-10/h3-6,12H,7H2,1-2H3,(H,14,16)
InChIKeyALOUVIUVQHDWQR-UHFFFAOYSA-N
XLogP1.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetamido-3-(4-chlorophenyl)propanoic acid;(2S)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 158648448
4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one
CID 59295770
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
N-[3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-yl]acetamide
CID 135065921
(2S)-2-acetamido-3-(4-aminophenyl)propanamide
CID 96583613
(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 96845765
(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl iodide
CID 143607004
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9389885
1,3-bis(4-chlorophenyl)-2-methylpropan-1-one
CID 86090557

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide?
The IUPAC name of N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide (CID 22111327) is N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide is CC(=O)NC(Cc1ccc(Cl)cc1)C(C)=O.
What is the InChIKey of N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide?
The InChIKey is ALOUVIUVQHDWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8(15)12(14-9(2)16)7-10-3-5-11(13)6-4-10/h3-6,12H,7H2,1-2H3,(H,14,16).
What are the key properties of N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide?
N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide has a molecular weight of 239.70 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide is sourced from PubChem (CID 22111327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).