[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride

C19H21Cl2N3O2 — CID 120619947

IUPAC[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C19H20ClN3O2.ClH/c1-13-5-6-16(21)12-17(13)19(25)23-9-7-22(8-10-23)18(24)14-3-2-4-15(20)11-14;/h2-6,11-12H,7-10,21H2,1H3;1H
InChIKeyIWAUFDAYMYZQAJ-UHFFFAOYSA-N
MW394.30 g/mol
LogP3.25
Rot. Bonds2

About [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride

[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride (PubChem CID 120619947) has the molecular formula C19H21Cl2N3O2 and a molecular weight of 394.30 g/mol. Its IUPAC name is [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride
PubChem CID120619947
Molecular FormulaC19H21Cl2N3O2
Molecular Weight394.30 g/mol
Exact Mass393.10
IUPAC Name[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C19H20ClN3O2.ClH/c1-13-5-6-16(21)12-17(13)19(25)23-9-7-22(8-10-23)18(24)14-3-2-4-15(20)11-14;/h2-6,11-12H,7-10,21H2,1H3;1H
InChIKeyIWAUFDAYMYZQAJ-UHFFFAOYSA-N
XLogP3.25
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 120622945
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
(5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120639560
(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 120639418
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
(5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone
CID 120626677
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
(5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640078
(2R)-2-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119278856
(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61292135
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
CID 120625090

Frequently Asked Questions

What is the IUPAC name of [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride?
The IUPAC name of [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride (CID 120619947) is [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride?
The canonical SMILES for [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride is Cc1ccc(N)cc1C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1.Cl.
What is the InChIKey of [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride?
The InChIKey is IWAUFDAYMYZQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2.ClH/c1-13-5-6-16(21)12-17(13)19(25)23-9-7-22(8-10-23)18(24)14-3-2-4-15(20)11-14;/h2-6,11-12H,7-10,21H2,1H3;1H.
What are the key properties of [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride?
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride has a molecular weight of 394.30 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride is sourced from PubChem (CID 120619947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).