(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride

C18H23Cl2N3O — CID 119826758

IUPAC(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.Nc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H21N3O.2ClH/c19-17-8-4-7-16(13-17)18(22)21-11-9-20(10-12-21)14-15-5-2-1-3-6-15;;/h1-8,13H,9-12,14,19H2;2*1H
InChIKeyJNKXJGGBLBPIMD-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.07
Rot. Bonds3

About (3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride

(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride (PubChem CID 119826758) has the molecular formula C18H23Cl2N3O and a molecular weight of 368.31 g/mol. Its IUPAC name is (3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
PubChem CID119826758
Molecular FormulaC18H23Cl2N3O
Molecular Weight368.31 g/mol
Exact Mass367.12
IUPAC Name(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.Nc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H21N3O.2ClH/c19-17-8-4-7-16(13-17)18(22)21-11-9-20(10-12-21)14-15-5-2-1-3-6-15;;/h1-8,13H,9-12,14,19H2;2*1H
InChIKeyJNKXJGGBLBPIMD-UHFFFAOYSA-N
XLogP3.07
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.07
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

(3-aminophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838903
(3-aminophenyl)-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119878601
(3-aminophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43501278
(4-benzylpiperazin-1-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 17462290
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
(3-aminophenyl)-(azocan-1-yl)methanone;hydrochloride
CID 119676424
(3-aminophenyl)-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 119832810
(3-aminophenyl)-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]methanone;trihydrochloride
CID 119903039
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2-(2-chlorophenyl)ethanone;hydrochloride
CID 119754548
2-[4-(3-aminobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide;dihydrochloride
CID 119833686

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride?
The IUPAC name of (3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride (CID 119826758) is (3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for (3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride?
The canonical SMILES for (3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride is Cl.Cl.Nc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of (3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride?
The InChIKey is JNKXJGGBLBPIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O.2ClH/c19-17-8-4-7-16(13-17)18(22)21-11-9-20(10-12-21)14-15-5-2-1-3-6-15;;/h1-8,13H,9-12,14,19H2;2*1H.
What are the key properties of (3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride?
(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride has a molecular weight of 368.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 119826758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).