3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one

C20H25N3O — CID 109018934

IUPAC3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESO=C(CCNCc1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H25N3O/c24-20(11-12-21-17-18-7-3-1-4-8-18)23-15-13-22(14-16-23)19-9-5-2-6-10-19/h1-10,21H,11-17H2
InChIKeyZBFLTFRNTVFUKA-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.52
Rot. Bonds6

About 3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one

3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 109018934) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID109018934
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESO=C(CCNCc1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H25N3O/c24-20(11-12-21-17-18-7-3-1-4-8-18)23-15-13-22(14-16-23)19-9-5-2-6-10-19/h1-10,21H,11-17H2
InChIKeyZBFLTFRNTVFUKA-UHFFFAOYSA-N
XLogP2.52
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(ethylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 62831183
3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 91054439
3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109018947
3-(benzylamino)-1-[12-[3-(benzylamino)propanoyl]-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-1-one dichloride
CID 13397723
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)methylamino]propan-1-one
CID 109019615
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-phenylethylamino)propan-1-one
CID 109024278
3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109021197
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
3-(2,6-dichloroanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109027122
2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110953399
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(3-phenylpropylamino)propan-1-one
CID 109029267

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 109018934) is 3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one is O=C(CCNCc1ccccc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is ZBFLTFRNTVFUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c24-20(11-12-21-17-18-7-3-1-4-8-18)23-15-13-22(14-16-23)19-9-5-2-6-10-19/h1-10,21H,11-17H2.
What are the key properties of 3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one?
3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 323.44 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 109018934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).