2-(3,4-dimethoxyphenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylbutanenitrile

C18H25NO4 — CID 59412306

IUPAC2-(3,4-dimethoxyphenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylbutanenitrile
SMILESCOc1ccc(C(C#N)(CCC2OCCO2)C(C)C)cc1OC
InChIInChI=1S/C18H25NO4/c1-13(2)18(12-19,8-7-17-22-9-10-23-17)14-5-6-15(20-3)16(11-14)21-4/h5-6,11,13,17H,7-10H2,1-4H3
InChIKeyHWWFRLZPRNMBIS-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.27
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylbutanenitrile

2-(3,4-dimethoxyphenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylbutanenitrile (PubChem CID 59412306) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylbutanenitrile
PubChem CID59412306
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name2-(3,4-dimethoxyphenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylbutanenitrile
SMILESCOc1ccc(C(C#N)(CCC2OCCO2)C(C)C)cc1OC
InChIInChI=1S/C18H25NO4/c1-13(2)18(12-19,8-7-17-22-9-10-23-17)14-5-6-15(20-3)16(11-14)21-4/h5-6,11,13,17H,7-10H2,1-4H3
InChIKeyHWWFRLZPRNMBIS-UHFFFAOYSA-N
XLogP3.27
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dimethoxyphenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylbutanenitrile 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-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane
CID 145475505
(2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 91810608
2-(3,4-dimethoxyphenyl)-5-oxo-2-propan-2-ylpentanenitrile;ethane
CID 145475494
2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile
CID 70066338
ethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate
CID 163987712
2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile
CID 71437755
[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium
CID 10097659
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(hydroxymethyl)amino]-2-propan-2-ylpentanenitrile
CID 101196611
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile
CID 138402817
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
N-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 6429774
2-(3,4-dimethoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 131750721

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylbutanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylbutanenitrile (CID 59412306) is 2-(3,4-dimethoxyphenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylbutanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylbutanenitrile is COc1ccc(C(C#N)(CCC2OCCO2)C(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylbutanenitrile?
The InChIKey is HWWFRLZPRNMBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13(2)18(12-19,8-7-17-22-9-10-23-17)14-5-6-15(20-3)16(11-14)21-4/h5-6,11,13,17H,7-10H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylbutanenitrile?
2-(3,4-dimethoxyphenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylbutanenitrile has a molecular weight of 319.40 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylbutanenitrile is sourced from PubChem (CID 59412306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).