(2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one

C32H42N4O2 — CID 59808312

IUPAC(2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one
SMILESCN(C)CCCOc1ccc(CN[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C32H42N4O2/c1-34(2)18-9-23-38-30-16-14-28(15-17-30)25-33-31(24-27-10-5-3-6-11-27)32(37)36-21-19-35(20-22-36)26-29-12-7-4-8-13-29/h3-8,10-17,31,33H,9,18-26H2,1-2H3/t31-/m0/s1
InChIKeyBNMLYPKGILICOI-HKBQPEDESA-N
MW514.71 g/mol
LogP4.06
Rot. Bonds13

About (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one

(2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one (PubChem CID 59808312) has the molecular formula C32H42N4O2 and a molecular weight of 514.71 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one
PubChem CID59808312
Molecular FormulaC32H42N4O2
Molecular Weight514.71 g/mol
Exact Mass514.33
IUPAC Name(2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one
SMILESCN(C)CCCOc1ccc(CN[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C32H42N4O2/c1-34(2)18-9-23-38-30-16-14-28(15-17-30)25-33-31(24-27-10-5-3-6-11-27)32(37)36-21-19-35(20-22-36)26-29-12-7-4-8-13-29/h3-8,10-17,31,33H,9,18-26H2,1-2H3/t31-/m0/s1
InChIKeyBNMLYPKGILICOI-HKBQPEDESA-N
XLogP4.06
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-methoxyphenyl)methylamino]-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 770236
4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-(2,2-diphenylethyl)benzamide
CID 20754563
4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 20754566
[4-[(2R)-3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylcarbamic acid
CID 155024982
(2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one
CID 67385330
2-[(4-chlorophenyl)methylamino]-1-[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 143444454
1-[4-(dimethylamino)piperidin-1-yl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methylamino]propan-1-one
CID 67384717
(2S)-N-[(2R)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methyl-2-(3-methylbut-2-enylamino)pentanamide
CID 56990017
[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl carbamate
CID 155024934
[1-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 90230348
4-benzyl-N-(3-phenoxypropyl)piperazine-1-carboxamide
CID 108883110
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
CID 94862956

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one?
The IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one (CID 59808312) is (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one is CN(C)CCCOc1ccc(CN[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one?
The InChIKey is BNMLYPKGILICOI-HKBQPEDESA-N. The full InChI is InChI=1S/C32H42N4O2/c1-34(2)18-9-23-38-30-16-14-28(15-17-30)25-33-31(24-27-10-5-3-6-11-27)32(37)36-21-19-35(20-22-36)26-29-12-7-4-8-13-29/h3-8,10-17,31,33H,9,18-26H2,1-2H3/t31-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one?
(2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one has a molecular weight of 514.71 g/mol, XLogP of 4.06, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one is sourced from PubChem (CID 59808312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).