N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylphenyl]acetamide

C14H17ClN2O2 — CID 168507030

IUPACN-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(N2CC(CCl)CC2=O)cc1C
InChIInChI=1S/C14H17ClN2O2/c1-9-5-12(3-4-13(9)16-10(2)18)17-8-11(7-15)6-14(17)19/h3-5,11H,6-8H2,1-2H3,(H,16,18)
InChIKeyNSBICVPPPUUSIS-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.55
Rot. Bonds3

About N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylphenyl]acetamide

N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylphenyl]acetamide (PubChem CID 168507030) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylphenyl]acetamide
PubChem CID168507030
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC NameN-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(N2CC(CCl)CC2=O)cc1C
InChIInChI=1S/C14H17ClN2O2/c1-9-5-12(3-4-13(9)16-10(2)18)17-8-11(7-15)6-14(17)19/h3-5,11H,6-8H2,1-2H3,(H,16,18)
InChIKeyNSBICVPPPUUSIS-UHFFFAOYSA-N
XLogP2.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]acetamide
CID 168507034
1-(4-acetamido-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696117
4-(chloromethyl)-1-(4-fluoro-3-methylphenyl)pyrrolidin-2-one
CID 168507722
N-[4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chlorophenyl]acetamide
CID 168503717
4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one
CID 168507729
N-[4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-chlorophenyl]acetamide
CID 168655984
N-[4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-methoxyphenyl]acetamide
CID 168503718
N-[4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methoxyphenyl]acetamide
CID 168659212
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168508820
N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylpropanamide
CID 168506970
4-(chloromethyl)-1-(3,4-dibromophenyl)pyrrolidin-2-one
CID 168508786

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylphenyl]acetamide?
The IUPAC name of N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylphenyl]acetamide (CID 168507030) is N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylphenyl]acetamide?
The canonical SMILES for N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylphenyl]acetamide is CC(=O)Nc1ccc(N2CC(CCl)CC2=O)cc1C.
What is the InChIKey of N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylphenyl]acetamide?
The InChIKey is NSBICVPPPUUSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-9-5-12(3-4-13(9)16-10(2)18)17-8-11(7-15)6-14(17)19/h3-5,11H,6-8H2,1-2H3,(H,16,18).
What are the key properties of N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylphenyl]acetamide?
N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylphenyl]acetamide has a molecular weight of 280.75 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylphenyl]acetamide is sourced from PubChem (CID 168507030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).