2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone

C20H25N3O — CID 119832324

IUPAC2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cccc(CN2CCN(C(=O)Cc3ccc(N)cc3)CC2)c1
InChIInChI=1S/C20H25N3O/c1-16-3-2-4-18(13-16)15-22-9-11-23(12-10-22)20(24)14-17-5-7-19(21)8-6-17/h2-8,13H,9-12,14-15,21H2,1H3
InChIKeyOBKISQOTNILUAD-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.46
Rot. Bonds4

About 2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone

2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 119832324) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID119832324
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cccc(CN2CCN(C(=O)Cc3ccc(N)cc3)CC2)c1
InChIInChI=1S/C20H25N3O/c1-16-3-2-4-18(13-16)15-22-9-11-23(12-10-22)20(24)14-17-5-7-19(21)8-6-17/h2-8,13H,9-12,14-15,21H2,1H3
InChIKeyOBKISQOTNILUAD-UHFFFAOYSA-N
XLogP2.46
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-5-oxopentanamide
CID 86776999
(5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640078
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 113074118
2-(3-methylphenyl)-1-(4-propylpiperazin-1-yl)ethanone
CID 6469987
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23885384
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298
2-(3-fluorophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 113073970
2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817960
1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 59140032
3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028603
3-amino-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119952742

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 119832324) is 2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone is Cc1cccc(CN2CCN(C(=O)Cc3ccc(N)cc3)CC2)c1.
What is the InChIKey of 2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is OBKISQOTNILUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-16-3-2-4-18(13-16)15-22-9-11-23(12-10-22)20(24)14-17-5-7-19(21)8-6-17/h2-8,13H,9-12,14-15,21H2,1H3.
What are the key properties of 2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone?
2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 323.44 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 119832324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).