4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile

C22H27N3O — CID 119137893

IUPAC4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile
SMILESCOc1ccc(C(CNCc2ccc(C#N)cc2)N2CCCCC2)cc1
InChIInChI=1S/C22H27N3O/c1-26-21-11-9-20(10-12-21)22(25-13-3-2-4-14-25)17-24-16-19-7-5-18(15-23)6-8-19/h5-12,22,24H,2-4,13-14,16-17H2,1H3
InChIKeyOQUWXWNNWSZMAV-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.88
Rot. Bonds7

About 4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile

4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile (PubChem CID 119137893) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile
PubChem CID119137893
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile
SMILESCOc1ccc(C(CNCc2ccc(C#N)cc2)N2CCCCC2)cc1
InChIInChI=1S/C22H27N3O/c1-26-21-11-9-20(10-12-21)22(25-13-3-2-4-14-25)17-24-16-19-7-5-18(15-23)6-8-19/h5-12,22,24H,2-4,13-14,16-17H2,1H3
InChIKeyOQUWXWNNWSZMAV-UHFFFAOYSA-N
XLogP3.88
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 112789910
4-cyano-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 51169277
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
CID 39963625
N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenyl)-2-morpholin-4-ylethanamine
CID 60590041
2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine
CID 60590059
2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60590060
4-[(2S)-2-hydroxy-3-[[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]amino]propoxy]benzonitrile
CID 30741074
2-(4-methoxyphenyl)-N-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 78809702
N-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)-2-piperidin-1-ylethanamine
CID 110826503
N-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethanamine
CID 110826529
2-(3-methoxyphenyl)-2-pyrrolidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 55464306
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
CID 60590154

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile (CID 119137893) is 4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile is COc1ccc(C(CNCc2ccc(C#N)cc2)N2CCCCC2)cc1.
What is the InChIKey of 4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile?
The InChIKey is OQUWXWNNWSZMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-26-21-11-9-20(10-12-21)22(25-13-3-2-4-14-25)17-24-16-19-7-5-18(15-23)6-8-19/h5-12,22,24H,2-4,13-14,16-17H2,1H3.
What are the key properties of 4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile?
4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile has a molecular weight of 349.48 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 119137893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).