[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone

C17H18ClN3O — CID 805199

IUPAC[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone
SMILESNc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C17H18ClN3O/c18-15-12-14(19)6-7-16(15)20-8-10-21(11-9-20)17(22)13-4-2-1-3-5-13/h1-7,12H,8-11,19H2
InChIKeyBBMIHOIYNJHKSI-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.88
Rot. Bonds2

About [4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone

[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone (PubChem CID 805199) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is [4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone
PubChem CID805199
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone
SMILESNc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C17H18ClN3O/c18-15-12-14(19)6-7-16(15)20-8-10-21(11-9-20)17(22)13-4-2-1-3-5-13/h1-7,12H,8-11,19H2
InChIKeyBBMIHOIYNJHKSI-UHFFFAOYSA-N
XLogP2.88
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid
CID 67441822
(3S)-1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxamide
CID 95733164
1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 3165141
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2-methylpropanamide
CID 3161464
[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-phenylmethanone
CID 31537716
1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 50879679
1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]butan-1-one
CID 894959
(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 120639418
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]naphthalene-2-carboxamide
CID 17111820
[4-[4-amino-2-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 56737354
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,4-dichlorobenzamide
CID 3338645
[4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 58425640

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone (CID 805199) is [4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone is Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of [4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone?
The InChIKey is BBMIHOIYNJHKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c18-15-12-14(19)6-7-16(15)20-8-10-21(11-9-20)17(22)13-4-2-1-3-5-13/h1-7,12H,8-11,19H2.
What are the key properties of [4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone?
[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone has a molecular weight of 315.80 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 805199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).