(2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one

C28H32N2O — CID 67385330

IUPAC(2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one
SMILESO=C([C@H](Cc1ccccc1)NCc1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H32N2O/c31-28(30-18-16-25(17-19-30)20-23-10-4-1-5-11-23)27(21-24-12-6-2-7-13-24)29-22-26-14-8-3-9-15-26/h1-15,25,27,29H,16-22H2/t27-/m0/s1
InChIKeyZVVDHRKMAAHRGI-MHZLTWQESA-N
MW412.58 g/mol
LogP4.87
Rot. Bonds8

About (2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one

(2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one (PubChem CID 67385330) has the molecular formula C28H32N2O and a molecular weight of 412.58 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one
PubChem CID67385330
Molecular FormulaC28H32N2O
Molecular Weight412.58 g/mol
Exact Mass412.25
IUPAC Name(2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one
SMILESO=C([C@H](Cc1ccccc1)NCc1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H32N2O/c31-28(30-18-16-25(17-19-30)20-23-10-4-1-5-11-23)27(21-24-12-6-2-7-13-24)29-22-26-14-8-3-9-15-26/h1-15,25,27,29H,16-22H2/t27-/m0/s1
InChIKeyZVVDHRKMAAHRGI-MHZLTWQESA-N
XLogP4.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
1-(4-benzylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79196158
1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one
CID 25219771
1-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methoxyphenyl)urea
CID 42697179
(2S)-2-[(4-methoxyphenyl)methylamino]-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 770236
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
CID 78780530
N-[1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
CID 43889147
1-[4-(dimethylamino)piperidin-1-yl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methylamino]propan-1-one
CID 67384717
N-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]benzamide
CID 94035900
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one?
The IUPAC name of (2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one (CID 67385330) is (2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one.
What is the SMILES notation for (2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one?
The canonical SMILES for (2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one is O=C([C@H](Cc1ccccc1)NCc1ccccc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one?
The InChIKey is ZVVDHRKMAAHRGI-MHZLTWQESA-N. The full InChI is InChI=1S/C28H32N2O/c31-28(30-18-16-25(17-19-30)20-23-10-4-1-5-11-23)27(21-24-12-6-2-7-13-24)29-22-26-14-8-3-9-15-26/h1-15,25,27,29H,16-22H2/t27-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one?
(2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one has a molecular weight of 412.58 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 67385330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).