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

C17H26ClNO2 — CID 171508641

IUPACN-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide;ethane
SMILESCC.CC(=O)CCC(=O)N(CCCl)Cc1ccc(C)cc1
InChIInChI=1S/C15H20ClNO2.C2H6/c1-12-3-6-14(7-4-12)11-17(10-9-16)15(19)8-5-13(2)18;1-2/h3-4,6-7H,5,8-11H2,1-2H3;1-2H3
InChIKeySXRYCOYNNBQDMP-UHFFFAOYSA-N
MW311.85 g/mol
LogP3.96
Rot. Bonds7

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

N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide;ethane (PubChem CID 171508641) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide;ethane.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide;ethane
PubChem CID171508641
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC NameN-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide;ethane
SMILESCC.CC(=O)CCC(=O)N(CCCl)Cc1ccc(C)cc1
InChIInChI=1S/C15H20ClNO2.C2H6/c1-12-3-6-14(7-4-12)11-17(10-9-16)15(19)8-5-13(2)18;1-2/h3-4,6-7H,5,8-11H2,1-2H3;1-2H3
InChIKeySXRYCOYNNBQDMP-UHFFFAOYSA-N
XLogP3.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide;ethane?
The IUPAC name of N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide;ethane (CID 171508641) is N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide;ethane.
What is the SMILES notation for N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide;ethane?
The canonical SMILES for N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide;ethane is CC.CC(=O)CCC(=O)N(CCCl)Cc1ccc(C)cc1.
What is the InChIKey of N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide;ethane?
The InChIKey is SXRYCOYNNBQDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2.C2H6/c1-12-3-6-14(7-4-12)11-17(10-9-16)15(19)8-5-13(2)18;1-2/h3-4,6-7H,5,8-11H2,1-2H3;1-2H3.
What are the key properties of N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide;ethane?
N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]-4-oxopentanamide;ethane has a molecular weight of 311.85 g/mol, XLogP of 3.96, 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;ethane is sourced from PubChem (CID 171508641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).