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

C12H16Cl2N2O — CID 86712573

IUPAC4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
SMILESCN1CCN(c2ccc(C(=O)Cl)cc2)CC1.Cl
InChIInChI=1S/C12H15ClN2O.ClH/c1-14-6-8-15(9-7-14)11-4-2-10(3-5-11)12(13)16;/h2-5H,6-9H2,1H3;1H
InChIKeyATWPTQAUGVAHBO-UHFFFAOYSA-N
MW275.18 g/mol
LogP2.24
Rot. Bonds2

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

4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride (PubChem CID 86712573) has the molecular formula C12H16Cl2N2O and a molecular weight of 275.18 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
PubChem CID86712573
Molecular FormulaC12H16Cl2N2O
Molecular Weight275.18 g/mol
Exact Mass274.06
IUPAC Name4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
SMILESCN1CCN(c2ccc(C(=O)Cl)cc2)CC1.Cl
InChIInChI=1S/C12H15ClN2O.ClH/c1-14-6-8-15(9-7-14)11-4-2-10(3-5-11)12(13)16;/h2-5H,6-9H2,1H3;1H
InChIKeyATWPTQAUGVAHBO-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

4-(4-methylpiperazin-1-yl)benzoate
CID 86673981
4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride
CID 18525908
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
2-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride
CID 174711988
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
N'-ethyl-4-(4-methylpiperazin-1-yl)benzohydrazide
CID 177376836
1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108992269
4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride
CID 86643841
2-methoxy-4-(4-methylpiperazin-1-yl)benzoyl chloride
CID 142792187
2-amino-2-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]butan-1-one
CID 146187047
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride?
The IUPAC name of 4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride (CID 86712573) is 4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride is CN1CCN(c2ccc(C(=O)Cl)cc2)CC1.Cl.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride?
The InChIKey is ATWPTQAUGVAHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O.ClH/c1-14-6-8-15(9-7-14)11-4-2-10(3-5-11)12(13)16;/h2-5H,6-9H2,1H3;1H.
What are the key properties of 4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride?
4-(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 4-(4-methylpiperazin-1-yl)benzoyl chloride;hydrochloride is sourced from PubChem (CID 86712573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).