(3-chloro-4-ethylphenyl)-piperazin-1-ylmethanone

C13H17ClN2O — CID 82554254

IUPAC(3-chloro-4-ethylphenyl)-piperazin-1-ylmethanone
SMILESCCc1ccc(C(=O)N2CCNCC2)cc1Cl
InChIInChI=1S/C13H17ClN2O/c1-2-10-3-4-11(9-12(10)14)13(17)16-7-5-15-6-8-16/h3-4,9,15H,2,5-8H2,1H3
InChIKeyNQNFBDTUEUBOGN-UHFFFAOYSA-N
MW252.74 g/mol
LogP1.95
Rot. Bonds2

About (3-chloro-4-ethylphenyl)-piperazin-1-ylmethanone

(3-chloro-4-ethylphenyl)-piperazin-1-ylmethanone (PubChem CID 82554254) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is (3-chloro-4-ethylphenyl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name(3-chloro-4-ethylphenyl)-piperazin-1-ylmethanone
PubChem CID82554254
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name(3-chloro-4-ethylphenyl)-piperazin-1-ylmethanone
SMILESCCc1ccc(C(=O)N2CCNCC2)cc1Cl
InChIInChI=1S/C13H17ClN2O/c1-2-10-3-4-11(9-12(10)14)13(17)16-7-5-15-6-8-16/h3-4,9,15H,2,5-8H2,1H3
InChIKeyNQNFBDTUEUBOGN-UHFFFAOYSA-N
XLogP1.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400113
(4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403441
(3-chloro-4-iodophenyl)-piperazin-1-ylmethanone
CID 103804969
(4-chloro-3-iodophenyl)-piperazin-1-ylmethanone
CID 119403690
(3,4-diethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400534
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
1-[4-(piperazine-1-carbonyl)phenyl]ethanone
CID 82510195
(3-ethoxy-4-methoxyphenyl)-piperazin-1-ylmethanone
CID 39260978
(3-bromo-4-methylphenyl)-piperazin-1-ylmethanone
CID 81469486
(3-chloro-4-piperazin-1-ylphenyl)-(4-fluoro-4-methylpiperidin-1-yl)methanone
CID 174193797
(4-fluoro-3-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119032534
(3-ethoxyphenyl)-piperazin-1-ylmethanone
CID 39255484

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-ethylphenyl)-piperazin-1-ylmethanone?
The IUPAC name of (3-chloro-4-ethylphenyl)-piperazin-1-ylmethanone (CID 82554254) is (3-chloro-4-ethylphenyl)-piperazin-1-ylmethanone.
What is the SMILES notation for (3-chloro-4-ethylphenyl)-piperazin-1-ylmethanone?
The canonical SMILES for (3-chloro-4-ethylphenyl)-piperazin-1-ylmethanone is CCc1ccc(C(=O)N2CCNCC2)cc1Cl.
What is the InChIKey of (3-chloro-4-ethylphenyl)-piperazin-1-ylmethanone?
The InChIKey is NQNFBDTUEUBOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-2-10-3-4-11(9-12(10)14)13(17)16-7-5-15-6-8-16/h3-4,9,15H,2,5-8H2,1H3.
What are the key properties of (3-chloro-4-ethylphenyl)-piperazin-1-ylmethanone?
(3-chloro-4-ethylphenyl)-piperazin-1-ylmethanone has a molecular weight of 252.74 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-ethylphenyl)-piperazin-1-ylmethanone is sourced from PubChem (CID 82554254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).