4-(chloromethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide

C14H17ClN2O2 — CID 113405963

IUPAC4-(chloromethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCC(=O)N1CCCC1)c1ccc(CCl)cc1
InChIInChI=1S/C14H17ClN2O2/c15-9-11-3-5-12(6-4-11)14(19)16-10-13(18)17-7-1-2-8-17/h3-6H,1-2,7-10H2,(H,16,19)
InChIKeyPDANHJXHQKOONK-UHFFFAOYSA-N
MW280.75 g/mol
LogP1.78
Rot. Bonds4

About 4-(chloromethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide

4-(chloromethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 113405963) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
PubChem CID113405963
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name4-(chloromethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C(NCC(=O)N1CCCC1)c1ccc(CCl)cc1
InChIInChI=1S/C14H17ClN2O2/c15-9-11-3-5-12(6-4-11)14(19)16-10-13(18)17-7-1-2-8-17/h3-6H,1-2,7-10H2,(H,16,19)
InChIKeyPDANHJXHQKOONK-UHFFFAOYSA-N
XLogP1.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 51.78
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

4-(aminomethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide;hydrochloride
CID 119277149
4-(methylsulfanylmethyl)-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 86988977
6-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
CID 46525121
3-amino-4-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 112687673
N-[2-oxo-2-[4-[2-(pyridine-4-carbonylamino)acetyl]-1,4-diazepan-1-yl]ethyl]pyridine-4-carboxamide
CID 166219117
N-(2-oxo-2-piperidin-1-ylethyl)naphthalene-2-carboxamide
CID 24539686
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzamide
CID 112991929
4-fluoro-N-[2-oxo-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]benzamide
CID 30543562
N-[2-oxo-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]benzamide
CID 35615572
4-bromo-3-fluoro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 112687414
4-tert-butyl-N-[2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl]benzamide
CID 36802749
3,5-dibromo-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 103908567

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-(chloromethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide (CID 113405963) is 4-(chloromethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-(chloromethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-(chloromethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide is O=C(NCC(=O)N1CCCC1)c1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is PDANHJXHQKOONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c15-9-11-3-5-12(6-4-11)14(19)16-10-13(18)17-7-1-2-8-17/h3-6H,1-2,7-10H2,(H,16,19).
What are the key properties of 4-(chloromethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide?
4-(chloromethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 280.75 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 113405963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).