1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one

C17H27N3O — CID 109011519

IUPAC1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one
SMILESCCCNCCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H27N3O/c1-2-9-18-10-8-17(21)20-13-11-19(12-14-20)15-16-6-4-3-5-7-16/h3-7,18H,2,8-15H2,1H3
InChIKeyJEUHESGDTFEHGG-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.72
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one

1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one (PubChem CID 109011519) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one
PubChem CID109011519
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one
SMILESCCCNCCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H27N3O/c1-2-9-18-10-8-17(21)20-13-11-19(12-14-20)15-16-6-4-3-5-7-16/h3-7,18H,2,8-15H2,1H3
InChIKeyJEUHESGDTFEHGG-UHFFFAOYSA-N
XLogP1.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.72
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

1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]propanamide
CID 110287317
1-(4-benzylpiperazin-1-yl)-3-[2-(4-chlorophenyl)ethylamino]propan-1-one
CID 109026849
ethyl N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]carbamate
CID 110287347
1-(4-benzylpiperazin-1-yl)-3-(2-ethylanilino)propan-1-one
CID 109026883
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2,2-dimethylpropanamide
CID 37165106
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
1-(4-benzylpiperazin-1-yl)-3-[butyl(methyl)amino]propan-1-one
CID 109026864
(E)-N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-methyl-3-phenylprop-2-enamide
CID 110306377
1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone
CID 60684325
1-(4-benzylpiperazin-1-yl)-5-methylhexan-1-one
CID 143244837

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one (CID 109011519) is 1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one is CCCNCCC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one?
The InChIKey is JEUHESGDTFEHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-2-9-18-10-8-17(21)20-13-11-19(12-14-20)15-16-6-4-3-5-7-16/h3-7,18H,2,8-15H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one?
1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one has a molecular weight of 289.42 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one is sourced from PubChem (CID 109011519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).