N-(4-chloro-3-oxobutyl)-N-(2-methylphenyl)acetamide

C13H16ClNO2 — CID 104700970

IUPACN-(4-chloro-3-oxobutyl)-N-(2-methylphenyl)acetamide
SMILESCC(=O)N(CCC(=O)CCl)c1ccccc1C
InChIInChI=1S/C13H16ClNO2/c1-10-5-3-4-6-13(10)15(11(2)16)8-7-12(17)9-14/h3-6H,7-9H2,1-2H3
InChIKeyDWMLSOHZSVMVTL-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.55
Rot. Bonds5

About N-(4-chloro-3-oxobutyl)-N-(2-methylphenyl)acetamide

N-(4-chloro-3-oxobutyl)-N-(2-methylphenyl)acetamide (PubChem CID 104700970) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is N-(4-chloro-3-oxobutyl)-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-oxobutyl)-N-(2-methylphenyl)acetamide
PubChem CID104700970
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC NameN-(4-chloro-3-oxobutyl)-N-(2-methylphenyl)acetamide
SMILESCC(=O)N(CCC(=O)CCl)c1ccccc1C
InChIInChI=1S/C13H16ClNO2/c1-10-5-3-4-6-13(10)15(11(2)16)8-7-12(17)9-14/h3-6H,7-9H2,1-2H3
InChIKeyDWMLSOHZSVMVTL-UHFFFAOYSA-N
XLogP2.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(N-acetyl-2-methylanilino)propanoate
CID 75507009
3-(N-acetyl-2-methylanilino)-N,N-dipropylpropanamide
CID 113123613
3-(N-acetyl-2-methylanilino)-N-[2-(dimethylamino)ethyl]propanamide
CID 113123546
3-(N-acetyl-2-methylanilino)-N-(2-methylphenyl)propanamide
CID 113123619
3-(N-acetyl-2-methylanilino)-N-(3-chloro-4-methylphenyl)propanamide
CID 113123650
N-[2-(methanesulfonamido)ethyl]-N-(2-methylphenyl)acetamide
CID 113057355
3-(N-acetyl-2-methylanilino)-N-(4-methylphenyl)propanamide
CID 113123621
ethyl N-[2-(N-acetyl-2-methylanilino)ethyl]carbamate
CID 113057346
3-(N-acetyl-2-methylanilino)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 113123573
N-[[chloro-bis(trimethylsilyl)silyl]methyl]-N-(2-methylphenyl)acetamide
CID 139926884
N-[2-(N-acetyl-2-methylanilino)ethyl]-2-fluorobenzamide
CID 113057297
3-(N-acetyl-2-methylanilino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 113123651

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-oxobutyl)-N-(2-methylphenyl)acetamide?
The IUPAC name of N-(4-chloro-3-oxobutyl)-N-(2-methylphenyl)acetamide (CID 104700970) is N-(4-chloro-3-oxobutyl)-N-(2-methylphenyl)acetamide.
What is the SMILES notation for N-(4-chloro-3-oxobutyl)-N-(2-methylphenyl)acetamide?
The canonical SMILES for N-(4-chloro-3-oxobutyl)-N-(2-methylphenyl)acetamide is CC(=O)N(CCC(=O)CCl)c1ccccc1C.
What is the InChIKey of N-(4-chloro-3-oxobutyl)-N-(2-methylphenyl)acetamide?
The InChIKey is DWMLSOHZSVMVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-10-5-3-4-6-13(10)15(11(2)16)8-7-12(17)9-14/h3-6H,7-9H2,1-2H3.
What are the key properties of N-(4-chloro-3-oxobutyl)-N-(2-methylphenyl)acetamide?
N-(4-chloro-3-oxobutyl)-N-(2-methylphenyl)acetamide has a molecular weight of 253.73 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-oxobutyl)-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 104700970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).