3-benzyl-2-methyl-4-phenyl-6-piperidin-1-ylbenzonitrile

C26H26N2 — CID 138966498

IUPAC3-benzyl-2-methyl-4-phenyl-6-piperidin-1-ylbenzonitrile
SMILESCc1c(C#N)c(N2CCCCC2)cc(-c2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C26H26N2/c1-20-23(17-21-11-5-2-6-12-21)24(22-13-7-3-8-14-22)18-26(25(20)19-27)28-15-9-4-10-16-28/h2-3,5-8,11-14,18H,4,9-10,15-17H2,1H3
InChIKeyAAIOXQMVSHZYDJ-UHFFFAOYSA-N
MW366.51 g/mol
LogP6.11
Rot. Bonds4

About 3-benzyl-2-methyl-4-phenyl-6-piperidin-1-ylbenzonitrile

3-benzyl-2-methyl-4-phenyl-6-piperidin-1-ylbenzonitrile (PubChem CID 138966498) has the molecular formula C26H26N2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 3-benzyl-2-methyl-4-phenyl-6-piperidin-1-ylbenzonitrile.

Molecular Properties

Compound Name3-benzyl-2-methyl-4-phenyl-6-piperidin-1-ylbenzonitrile
PubChem CID138966498
Molecular FormulaC26H26N2
Molecular Weight366.51 g/mol
Exact Mass366.21
IUPAC Name3-benzyl-2-methyl-4-phenyl-6-piperidin-1-ylbenzonitrile
SMILESCc1c(C#N)c(N2CCCCC2)cc(-c2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C26H26N2/c1-20-23(17-21-11-5-2-6-12-21)24(22-13-7-3-8-14-22)18-26(25(20)19-27)28-15-9-4-10-16-28/h2-3,5-8,11-14,18H,4,9-10,15-17H2,1H3
InChIKeyAAIOXQMVSHZYDJ-UHFFFAOYSA-N
XLogP6.11
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzyl-5-methyl-3,4-diphenyl-6-piperidin-1-ylbenzonitrile
CID 164686950
3-methoxy-2-methyl-4-naphthalen-2-yl-6-piperidin-1-ylbenzonitrile
CID 102382833
4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile
CID 11711116
1-(4-methyl-2-phenylphenyl)piperidine
CID 57106520
4-phenyl-2-piperidin-1-ylbenzo[a]acridine-1-carbonitrile
CID 102290405
2-(dimethoxymethyl)-4-phenyl-6-piperidin-1-ylbenzonitrile
CID 11221380
4-methyl-5-phenyl-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile
CID 14144309
3,6-diphenylbenzene-1,2-dicarbonitrile
CID 10945840
4-(4-methoxyphenyl)-2-methyl-6-piperidin-1-yl-3-[4-(trifluoromethyl)phenyl]benzonitrile
CID 102254959
1-(4-benzyl-3-pyrrolidin-1-ylphenyl)azepane
CID 132507464
4-phenyl-2-pyridin-2-yl-6-pyrrolidin-1-ylbenzonitrile
CID 72697030
4,6-diphenyl-2-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 11099418

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-methyl-4-phenyl-6-piperidin-1-ylbenzonitrile?
The IUPAC name of 3-benzyl-2-methyl-4-phenyl-6-piperidin-1-ylbenzonitrile (CID 138966498) is 3-benzyl-2-methyl-4-phenyl-6-piperidin-1-ylbenzonitrile.
What is the SMILES notation for 3-benzyl-2-methyl-4-phenyl-6-piperidin-1-ylbenzonitrile?
The canonical SMILES for 3-benzyl-2-methyl-4-phenyl-6-piperidin-1-ylbenzonitrile is Cc1c(C#N)c(N2CCCCC2)cc(-c2ccccc2)c1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-methyl-4-phenyl-6-piperidin-1-ylbenzonitrile?
The InChIKey is AAIOXQMVSHZYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2/c1-20-23(17-21-11-5-2-6-12-21)24(22-13-7-3-8-14-22)18-26(25(20)19-27)28-15-9-4-10-16-28/h2-3,5-8,11-14,18H,4,9-10,15-17H2,1H3.
What are the key properties of 3-benzyl-2-methyl-4-phenyl-6-piperidin-1-ylbenzonitrile?
3-benzyl-2-methyl-4-phenyl-6-piperidin-1-ylbenzonitrile has a molecular weight of 366.51 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-methyl-4-phenyl-6-piperidin-1-ylbenzonitrile is sourced from PubChem (CID 138966498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).