2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride

C12H16Cl2N2O — CID 174711988

IUPAC2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
SMILESCN1CCN(c2ccccc2C(=O)Cl)CC1.Cl
InChIInChI=1S/C12H15ClN2O.ClH/c1-14-6-8-15(9-7-14)11-5-3-2-4-10(11)12(13)16;/h2-5H,6-9H2,1H3;1H
InChIKeyWWLPVOGAOLNQAZ-UHFFFAOYSA-N
MW275.18 g/mol
LogP2.24
Rot. Bonds2

About 2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride

2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride (PubChem CID 174711988) has the molecular formula C12H16Cl2N2O and a molecular weight of 275.18 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
PubChem CID174711988
Molecular FormulaC12H16Cl2N2O
Molecular Weight275.18 g/mol
Exact Mass274.06
IUPAC Name2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
SMILESCN1CCN(c2ccccc2C(=O)Cl)CC1.Cl
InChIInChI=1S/C12H15ClN2O.ClH/c1-14-6-8-15(9-7-14)11-5-3-2-4-10(11)12(13)16;/h2-5H,6-9H2,1H3;1H
InChIKeyWWLPVOGAOLNQAZ-UHFFFAOYSA-N
XLogP2.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 21404567
2-pyrrolidin-1-ylbenzoyl chloride
CID 140507858
(Z)-3-[2-(4-methylpiperazin-1-yl)phenyl]but-2-enoic acid
CID 21187011
4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
CID 86712573
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride
CID 142792187
N-[1-(2-methoxyphenyl)ethyl]-2-(4-methylpiperazin-1-yl)benzamide
CID 154834422
2-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 153409878
3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 28807045
(E)-3-[3-[(E)-3-[2-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 44818666
N-methyl-2-(4-methylpiperazin-1-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 166310950
2-methoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 935026

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride?
The IUPAC name of 2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride (CID 174711988) is 2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride is CN1CCN(c2ccccc2C(=O)Cl)CC1.Cl.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride?
The InChIKey is WWLPVOGAOLNQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O.ClH/c1-14-6-8-15(9-7-14)11-5-3-2-4-10(11)12(13)16;/h2-5H,6-9H2,1H3;1H.
What are the key properties of 2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride?
2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride has a molecular weight of 275.18 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride is sourced from PubChem (CID 174711988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).