3-(2-chloroethyl)-4-piperazin-1-ylbenzamide

C13H18ClN3O — CID 91535431

IUPAC3-(2-chloroethyl)-4-piperazin-1-ylbenzamide
SMILESNC(=O)c1ccc(N2CCNCC2)c(CCCl)c1
InChIInChI=1S/C13H18ClN3O/c14-4-3-10-9-11(13(15)18)1-2-12(10)17-7-5-16-6-8-17/h1-2,9,16H,3-8H2,(H2,15,18)
InChIKeyWNNFEADTVBYAHV-UHFFFAOYSA-N
MW267.76 g/mol
LogP0.98
Rot. Bonds4

About 3-(2-chloroethyl)-4-piperazin-1-ylbenzamide

3-(2-chloroethyl)-4-piperazin-1-ylbenzamide (PubChem CID 91535431) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-(2-chloroethyl)-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound Name3-(2-chloroethyl)-4-piperazin-1-ylbenzamide
PubChem CID91535431
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name3-(2-chloroethyl)-4-piperazin-1-ylbenzamide
SMILESNC(=O)c1ccc(N2CCNCC2)c(CCCl)c1
InChIInChI=1S/C13H18ClN3O/c14-4-3-10-9-11(13(15)18)1-2-12(10)17-7-5-16-6-8-17/h1-2,9,16H,3-8H2,(H2,15,18)
InChIKeyWNNFEADTVBYAHV-UHFFFAOYSA-N
XLogP0.98
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-piperazin-1-ylbenzamide
CID 62494814
4-fluoro-3-(piperazin-1-ylmethyl)benzamide
CID 24701378
3-chloro-4-(3-methylpiperazin-1-yl)benzamide
CID 65449432
4-(2-piperazin-1-ylethyl)benzamide
CID 84696960
4-(1,4-diazepan-1-yl)benzamide;hydrochloride
CID 68552362
3-(aminomethyl)-4-(2-piperazin-1-ylphenyl)benzoic acid
CID 142468633
4-(2-piperazin-1-ylpyrimidin-5-yl)benzamide
CID 135146176
3-chloro-4-(3,5-dimethylpiperazin-1-yl)benzamide
CID 63873145
8-piperazin-1-ylquinoline-3-carboxamide
CID 154407057
3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride
CID 66777061
2-carbamoyl-3-piperazin-1-ylbenzoic acid
CID 172739762
4-fluoro-3-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzamide
CID 63265639

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-4-piperazin-1-ylbenzamide?
The IUPAC name of 3-(2-chloroethyl)-4-piperazin-1-ylbenzamide (CID 91535431) is 3-(2-chloroethyl)-4-piperazin-1-ylbenzamide.
What is the SMILES notation for 3-(2-chloroethyl)-4-piperazin-1-ylbenzamide?
The canonical SMILES for 3-(2-chloroethyl)-4-piperazin-1-ylbenzamide is NC(=O)c1ccc(N2CCNCC2)c(CCCl)c1.
What is the InChIKey of 3-(2-chloroethyl)-4-piperazin-1-ylbenzamide?
The InChIKey is WNNFEADTVBYAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c14-4-3-10-9-11(13(15)18)1-2-12(10)17-7-5-16-6-8-17/h1-2,9,16H,3-8H2,(H2,15,18).
What are the key properties of 3-(2-chloroethyl)-4-piperazin-1-ylbenzamide?
3-(2-chloroethyl)-4-piperazin-1-ylbenzamide has a molecular weight of 267.76 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 91535431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).