2-(dimethoxymethyl)-4-phenyl-6-piperidin-1-ylbenzonitrile

C21H24N2O2 — CID 11221380

IUPAC2-(dimethoxymethyl)-4-phenyl-6-piperidin-1-ylbenzonitrile
SMILESCOC(OC)c1cc(-c2ccccc2)cc(N2CCCCC2)c1C#N
InChIInChI=1S/C21H24N2O2/c1-24-21(25-2)18-13-17(16-9-5-3-6-10-16)14-20(19(18)15-22)23-11-7-4-8-12-23/h3,5-6,9-10,13-14,21H,4,7-8,11-12H2,1-2H3
InChIKeyKUYRLTCKFAARRC-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.51
Rot. Bonds5

About 2-(dimethoxymethyl)-4-phenyl-6-piperidin-1-ylbenzonitrile

2-(dimethoxymethyl)-4-phenyl-6-piperidin-1-ylbenzonitrile (PubChem CID 11221380) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-(dimethoxymethyl)-4-phenyl-6-piperidin-1-ylbenzonitrile.

Molecular Properties

Compound Name2-(dimethoxymethyl)-4-phenyl-6-piperidin-1-ylbenzonitrile
PubChem CID11221380
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name2-(dimethoxymethyl)-4-phenyl-6-piperidin-1-ylbenzonitrile
SMILESCOC(OC)c1cc(-c2ccccc2)cc(N2CCCCC2)c1C#N
InChIInChI=1S/C21H24N2O2/c1-24-21(25-2)18-13-17(16-9-5-3-6-10-16)14-20(19(18)15-22)23-11-7-4-8-12-23/h3,5-6,9-10,13-14,21H,4,7-8,11-12H2,1-2H3
InChIKeyKUYRLTCKFAARRC-UHFFFAOYSA-N
XLogP4.51
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-2-pyridin-2-yl-6-pyrrolidin-1-ylbenzonitrile
CID 72697030
4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile
CID 11711116
3-benzyl-2-methyl-4-phenyl-6-piperidin-1-ylbenzonitrile
CID 138966498
3-methoxy-2-methyl-4-naphthalen-2-yl-6-piperidin-1-ylbenzonitrile
CID 102382833
6-(4-methylphenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile
CID 11558406
4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile
CID 10971796
5,6-diphenyl-3-piperidin-1-ylpyridazine-4-carbonitrile
CID 6403511
4-methyl-5-phenyl-2-piperidin-1-yl-1H-pyrrole-3-carbonitrile
CID 14144309
4-phenyl-2-piperidin-1-ylbenzo[a]acridine-1-carbonitrile
CID 102290405
4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 10884336
4,6-diphenyl-2-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 11099418
1-(4-methyl-2-phenylphenyl)piperidine
CID 57106520

Frequently Asked Questions

What is the IUPAC name of 2-(dimethoxymethyl)-4-phenyl-6-piperidin-1-ylbenzonitrile?
The IUPAC name of 2-(dimethoxymethyl)-4-phenyl-6-piperidin-1-ylbenzonitrile (CID 11221380) is 2-(dimethoxymethyl)-4-phenyl-6-piperidin-1-ylbenzonitrile.
What is the SMILES notation for 2-(dimethoxymethyl)-4-phenyl-6-piperidin-1-ylbenzonitrile?
The canonical SMILES for 2-(dimethoxymethyl)-4-phenyl-6-piperidin-1-ylbenzonitrile is COC(OC)c1cc(-c2ccccc2)cc(N2CCCCC2)c1C#N.
What is the InChIKey of 2-(dimethoxymethyl)-4-phenyl-6-piperidin-1-ylbenzonitrile?
The InChIKey is KUYRLTCKFAARRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-24-21(25-2)18-13-17(16-9-5-3-6-10-16)14-20(19(18)15-22)23-11-7-4-8-12-23/h3,5-6,9-10,13-14,21H,4,7-8,11-12H2,1-2H3.
What are the key properties of 2-(dimethoxymethyl)-4-phenyl-6-piperidin-1-ylbenzonitrile?
2-(dimethoxymethyl)-4-phenyl-6-piperidin-1-ylbenzonitrile has a molecular weight of 336.44 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethoxymethyl)-4-phenyl-6-piperidin-1-ylbenzonitrile is sourced from PubChem (CID 11221380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).