3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride

C12H17Cl2N3O — CID 66777061

IUPAC3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride
SMILESCNC(=O)c1ccc(N2CCNCC2)c(Cl)c1.Cl
InChIInChI=1S/C12H16ClN3O.ClH/c1-14-12(17)9-2-3-11(10(13)8-9)16-6-4-15-5-7-16;/h2-3,8,15H,4-7H2,1H3,(H,14,17);1H
InChIKeyPELDXPNHWQSBJY-UHFFFAOYSA-N
MW290.19 g/mol
LogP1.53
Rot. Bonds2

About 3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride

3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride (PubChem CID 66777061) has the molecular formula C12H17Cl2N3O and a molecular weight of 290.19 g/mol. Its IUPAC name is 3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride
PubChem CID66777061
Molecular FormulaC12H17Cl2N3O
Molecular Weight290.19 g/mol
Exact Mass289.07
IUPAC Name3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride
SMILESCNC(=O)c1ccc(N2CCNCC2)c(Cl)c1.Cl
InChIInChI=1S/C12H16ClN3O.ClH/c1-14-12(17)9-2-3-11(10(13)8-9)16-6-4-15-5-7-16;/h2-3,8,15H,4-7H2,1H3,(H,14,17);1H
InChIKeyPELDXPNHWQSBJY-UHFFFAOYSA-N
XLogP1.53
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride?
The IUPAC name of 3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride (CID 66777061) is 3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride.
What is the SMILES notation for 3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride?
The canonical SMILES for 3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride is CNC(=O)c1ccc(N2CCNCC2)c(Cl)c1.Cl.
What is the InChIKey of 3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride?
The InChIKey is PELDXPNHWQSBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O.ClH/c1-14-12(17)9-2-3-11(10(13)8-9)16-6-4-15-5-7-16;/h2-3,8,15H,4-7H2,1H3,(H,14,17);1H.
What are the key properties of 3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride?
3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride has a molecular weight of 290.19 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-4-piperazin-1-ylbenzamide;hydrochloride is sourced from PubChem (CID 66777061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).