N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide

C15H20ClNO2 — CID 171508642

IUPACN-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide
SMILESCC(=O)CCC(=O)N(CCCl)Cc1ccc(C)cc1
InChIInChI=1S/C15H20ClNO2/c1-12-3-6-14(7-4-12)11-17(10-9-16)15(19)8-5-13(2)18/h3-4,6-7H,5,8-11H2,1-2H3
InChIKeyYSWUPJIRUQPRHC-UHFFFAOYSA-N
MW281.78 g/mol
LogP2.93
Rot. Bonds7

About N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide

N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide (PubChem CID 171508642) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide
PubChem CID171508642
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC NameN-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide
SMILESCC(=O)CCC(=O)N(CCCl)Cc1ccc(C)cc1
InChIInChI=1S/C15H20ClNO2/c1-12-3-6-14(7-4-12)11-17(10-9-16)15(19)8-5-13(2)18/h3-4,6-7H,5,8-11H2,1-2H3
InChIKeyYSWUPJIRUQPRHC-UHFFFAOYSA-N
XLogP2.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.93
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

N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide;ethane
CID 171508641
2-chloro-N-(2-fluoroethyl)-N-[(4-methylphenyl)methyl]acetamide
CID 166429853
3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82323385
6-[methyl-[(4-methylphenyl)methyl]amino]hexan-2-one
CID 62050969
N-benzyl-N-(2-chloroethyl)propanamide
CID 63390961
2-chloro-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 2450177
5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane
CID 144702988
3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide
CID 54875070
2-(methylamino)-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 60686287
methane;5-(4-methylphenyl)pentan-2-one
CID 159376155
3-(N-acetyl-4-methylanilino)-N-benzyl-N-ethylpropanamide
CID 113123957
2-(2-methoxyethoxy)-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 103602434

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide?
The IUPAC name of N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide (CID 171508642) is N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide.
What is the SMILES notation for N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide?
The canonical SMILES for N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide is CC(=O)CCC(=O)N(CCCl)Cc1ccc(C)cc1.
What is the InChIKey of N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide?
The InChIKey is YSWUPJIRUQPRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-12-3-6-14(7-4-12)11-17(10-9-16)15(19)8-5-13(2)18/h3-4,6-7H,5,8-11H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide?
N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide has a molecular weight of 281.78 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide is sourced from PubChem (CID 171508642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).