2-[(4,4-dimethylpiperidin-1-yl)methyl]benzonitrile;3-(4-methoxyphenyl)-1-phenylpropan-1-one

C31H36N2O2 — CID 144675527

IUPAC2-[(4,4-dimethylpiperidin-1-yl)methyl]benzonitrile;3-(4-methoxyphenyl)-1-phenylpropan-1-one
SMILESCC1(C)CCN(Cc2ccccc2C#N)CC1.COc1ccc(CCC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H16O2.C15H20N2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14;1-15(2)7-9-17(10-8-15)12-14-6-4-3-5-13(14)11-16/h2-8,10-11H,9,12H2,1H3;3-6H,7-10,12H2,1-2H3
InChIKeyVJIVYWCOQBNRFZ-UHFFFAOYSA-N
MW468.64 g/mol
LogP6.69
Rot. Bonds7

About 2-[(4,4-dimethylpiperidin-1-yl)methyl]benzonitrile;3-(4-methoxyphenyl)-1-phenylpropan-1-one

2-[(4,4-dimethylpiperidin-1-yl)methyl]benzonitrile;3-(4-methoxyphenyl)-1-phenylpropan-1-one (PubChem CID 144675527) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is 2-[(4,4-dimethylpiperidin-1-yl)methyl]benzonitrile;3-(4-methoxyphenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-[(4,4-dimethylpiperidin-1-yl)methyl]benzonitrile;3-(4-methoxyphenyl)-1-phenylpropan-1-one
PubChem CID144675527
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC Name2-[(4,4-dimethylpiperidin-1-yl)methyl]benzonitrile;3-(4-methoxyphenyl)-1-phenylpropan-1-one
SMILESCC1(C)CCN(Cc2ccccc2C#N)CC1.COc1ccc(CCC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H16O2.C15H20N2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14;1-15(2)7-9-17(10-8-15)12-14-6-4-3-5-13(14)11-16/h2-8,10-11H,9,12H2,1H3;3-6H,7-10,12H2,1-2H3
InChIKeyVJIVYWCOQBNRFZ-UHFFFAOYSA-N
XLogP6.69
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126646
2-[2-(4-methoxyphenyl)ethyl]benzonitrile
CID 70516707
2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 113314657
1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
CID 56915565
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
1-[(2-cyanophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63136876
2-(1-benzyl-4-hydroxypiperidin-4-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 67119971
2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid
CID 79608348
2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 70729328
1-[(4-methoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 68708591
1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 24761997
1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 2874367

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethylpiperidin-1-yl)methyl]benzonitrile;3-(4-methoxyphenyl)-1-phenylpropan-1-one?
The IUPAC name of 2-[(4,4-dimethylpiperidin-1-yl)methyl]benzonitrile;3-(4-methoxyphenyl)-1-phenylpropan-1-one (CID 144675527) is 2-[(4,4-dimethylpiperidin-1-yl)methyl]benzonitrile;3-(4-methoxyphenyl)-1-phenylpropan-1-one.
What is the SMILES notation for 2-[(4,4-dimethylpiperidin-1-yl)methyl]benzonitrile;3-(4-methoxyphenyl)-1-phenylpropan-1-one?
The canonical SMILES for 2-[(4,4-dimethylpiperidin-1-yl)methyl]benzonitrile;3-(4-methoxyphenyl)-1-phenylpropan-1-one is CC1(C)CCN(Cc2ccccc2C#N)CC1.COc1ccc(CCC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[(4,4-dimethylpiperidin-1-yl)methyl]benzonitrile;3-(4-methoxyphenyl)-1-phenylpropan-1-one?
The InChIKey is VJIVYWCOQBNRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2.C15H20N2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14;1-15(2)7-9-17(10-8-15)12-14-6-4-3-5-13(14)11-16/h2-8,10-11H,9,12H2,1H3;3-6H,7-10,12H2,1-2H3.
What are the key properties of 2-[(4,4-dimethylpiperidin-1-yl)methyl]benzonitrile;3-(4-methoxyphenyl)-1-phenylpropan-1-one?
2-[(4,4-dimethylpiperidin-1-yl)methyl]benzonitrile;3-(4-methoxyphenyl)-1-phenylpropan-1-one has a molecular weight of 468.64 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethylpiperidin-1-yl)methyl]benzonitrile;3-(4-methoxyphenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 144675527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).