3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one

C37H40N2O — CID 88936028

IUPAC3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one
SMILESCC(=O)C(Cc1ccccc1)CN1CC[C@@](C)(c2cccc(N=C(c3ccccc3)c3ccccc3)c2)C(C)C1
InChIInChI=1S/C37H40N2O/c1-28-26-39(27-33(29(2)40)24-30-14-7-4-8-15-30)23-22-37(28,3)34-20-13-21-35(25-34)38-36(31-16-9-5-10-17-31)32-18-11-6-12-19-32/h4-21,25,28,33H,22-24,26-27H2,1-3H3/t28?,33?,37-/m1/s1
InChIKeyURKBKAXAMXVVJI-CPCWRMETSA-N
MW528.74 g/mol
LogP7.90
Rot. Bonds9

About 3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one

3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one (PubChem CID 88936028) has the molecular formula C37H40N2O and a molecular weight of 528.74 g/mol. Its IUPAC name is 3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one.

Molecular Properties

Compound Name3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one
PubChem CID88936028
Molecular FormulaC37H40N2O
Molecular Weight528.74 g/mol
Exact Mass528.31
IUPAC Name3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one
SMILESCC(=O)C(Cc1ccccc1)CN1CC[C@@](C)(c2cccc(N=C(c3ccccc3)c3ccccc3)c2)C(C)C1
InChIInChI=1S/C37H40N2O/c1-28-26-39(27-33(29(2)40)24-30-14-7-4-8-15-30)23-22-37(28,3)34-20-13-21-35(25-34)38-36(31-16-9-5-10-17-31)32-18-11-6-12-19-32/h4-21,25,28,33H,22-24,26-27H2,1-3H3/t28?,33?,37-/m1/s1
InChIKeyURKBKAXAMXVVJI-CPCWRMETSA-N
XLogP7.90
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one with MolForge

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Related Compounds

3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one
CID 21040159
3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one
CID 76754485
3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
CID 59730473
[3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate
CID 59730481
1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one
CID 91032344
methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate
CID 91567241
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid
CID 158625894
tert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 90901836
2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride
CID 67690489
3-[(3R,4R)-1-[(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid;tert-butyl (2S)-2-benzyl-3-[(3R,4R)-4-(3-carbamoylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate;methyl 3-[(3R,4R)-1-[(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,4-dimethylpiperidin-4-yl]benzoate
CID 157491228

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one?
The IUPAC name of 3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one (CID 88936028) is 3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one.
What is the SMILES notation for 3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one?
The canonical SMILES for 3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one is CC(=O)C(Cc1ccccc1)CN1CC[C@@](C)(c2cccc(N=C(c3ccccc3)c3ccccc3)c2)C(C)C1.
What is the InChIKey of 3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one?
The InChIKey is URKBKAXAMXVVJI-CPCWRMETSA-N. The full InChI is InChI=1S/C37H40N2O/c1-28-26-39(27-33(29(2)40)24-30-14-7-4-8-15-30)23-22-37(28,3)34-20-13-21-35(25-34)38-36(31-16-9-5-10-17-31)32-18-11-6-12-19-32/h4-21,25,28,33H,22-24,26-27H2,1-3H3/t28?,33?,37-/m1/s1.
What are the key properties of 3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one?
3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one has a molecular weight of 528.74 g/mol, XLogP of 7.90, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-4-[3-(benzhydrylideneamino)phenyl]-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one is sourced from PubChem (CID 88936028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).