3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile

C20H18N2O — CID 174900088

IUPAC3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile
SMILESCOc1ccc(C2=C(Cc3cccc(C#N)c3)C=NCC2)cc1
InChIInChI=1S/C20H18N2O/c1-23-19-7-5-17(6-8-19)20-9-10-22-14-18(20)12-15-3-2-4-16(11-15)13-21/h2-8,11,14H,9-10,12H2,1H3
InChIKeyDVBKVZLGFJYLDU-UHFFFAOYSA-N
MW302.38 g/mol
LogP4.04
Rot. Bonds4

About 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile

3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile (PubChem CID 174900088) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile
PubChem CID174900088
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile
SMILESCOc1ccc(C2=C(Cc3cccc(C#N)c3)C=NCC2)cc1
InChIInChI=1S/C20H18N2O/c1-23-19-7-5-17(6-8-19)20-9-10-22-14-18(20)12-15-3-2-4-16(11-15)13-21/h2-8,11,14H,9-10,12H2,1H3
InChIKeyDVBKVZLGFJYLDU-UHFFFAOYSA-N
XLogP4.04
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]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

3-[(4-methoxyphenyl)methyl]benzonitrile
CID 126697146
3-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzonitrile
CID 167877413
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
6-[(3-methoxyphenyl)methyl]pyrimidine-4-carbonitrile
CID 121206299
3-[1-(4-methoxyphenyl)ethyl]benzonitrile
CID 173090876
3-(3-methoxyphenyl)benzonitrile
CID 4189594
3-[[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]amino]methyl]benzonitrile
CID 75130954
3-[[5-methoxy-2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 61267232
3-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7201988
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8746367
3-[[(1R,9R)-5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
CID 162929355
ethane;3-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile
CID 167474314

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile (CID 174900088) is 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile is COc1ccc(C2=C(Cc3cccc(C#N)c3)C=NCC2)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile?
The InChIKey is DVBKVZLGFJYLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O/c1-23-19-7-5-17(6-8-19)20-9-10-22-14-18(20)12-15-3-2-4-16(11-15)13-21/h2-8,11,14H,9-10,12H2,1H3.
What are the key properties of 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile?
3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile has a molecular weight of 302.38 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)-2,3-dihydropyridin-5-yl]methyl]benzonitrile is sourced from PubChem (CID 174900088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).