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

C15H23N3O — CID 91054439

IUPAC3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCNCc2ccccc2)CC1
InChIInChI=1S/C15H23N3O/c1-17-9-11-18(12-10-17)15(19)7-8-16-13-14-5-3-2-4-6-14/h2-6,16H,7-13H2,1H3
InChIKeyGWDAUAANZJIOKY-UHFFFAOYSA-N
MW261.37 g/mol
LogP0.94
Rot. Bonds5

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

3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 91054439) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID91054439
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCNCc2ccccc2)CC1
InChIInChI=1S/C15H23N3O/c1-17-9-11-18(12-10-17)15(19)7-8-16-13-14-5-3-2-4-6-14/h2-6,16H,7-13H2,1H3
InChIKeyGWDAUAANZJIOKY-UHFFFAOYSA-N
XLogP0.94
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 50.94
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-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109018934
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
2-amino-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-phenylpropanamide
CID 119849524
3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109018947
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
12-(benzylamino)-1-pyrrolidin-1-yldodecan-1-one
CID 146255651
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423
1-(4-methylpiperazin-1-yl)-7-phenylheptan-1-one
CID 10827239
3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
CID 103263214
1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one
CID 109011519
3-(4-methylpiperazin-1-yl)-3-oxo-N-(2-phenylethyl)propanamide
CID 108944340
3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109021197

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one (CID 91054439) is 3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(C(=O)CCNCc2ccccc2)CC1.
What is the InChIKey of 3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is GWDAUAANZJIOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-17-9-11-18(12-10-17)15(19)7-8-16-13-14-5-3-2-4-6-14/h2-6,16H,7-13H2,1H3.
What are the key properties of 3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one?
3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 261.37 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 91054439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).