3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one

C21H27N3O2 — CID 109018947

IUPAC3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCNCc2ccccc2)CC1
InChIInChI=1S/C21H27N3O2/c1-26-20-10-6-5-9-19(20)23-13-15-24(16-14-23)21(25)11-12-22-17-18-7-3-2-4-8-18/h2-10,22H,11-17H2,1H3
InChIKeyLSQDOGKJXJNDQI-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.52
Rot. Bonds7

About 3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one

3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 109018947) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID109018947
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCNCc2ccccc2)CC1
InChIInChI=1S/C21H27N3O2/c1-26-20-10-6-5-9-19(20)23-13-15-24(16-14-23)21(25)11-12-22-17-18-7-3-2-4-8-18/h2-10,22H,11-17H2,1H3
InChIKeyLSQDOGKJXJNDQI-UHFFFAOYSA-N
XLogP2.52
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methylbutylamino)propan-1-one
CID 109029444
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methoxypropylamino)propan-1-one
CID 109015536
3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109018934
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylamino)propan-1-one
CID 109016734
3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 91054439
3-(2,6-dimethylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109029461
3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109021197
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
3-(2-ethylanilino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109029463
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide
CID 126242055
3-(3-methoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 34318339
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110688170

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 109018947) is 3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccccc1N1CCN(C(=O)CCNCc2ccccc2)CC1.
What is the InChIKey of 3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is LSQDOGKJXJNDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-26-20-10-6-5-9-19(20)23-13-15-24(16-14-23)21(25)11-12-22-17-18-7-3-2-4-8-18/h2-10,22H,11-17H2,1H3.
What are the key properties of 3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 353.47 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 109018947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).