2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propylpentanenitrile

C27H38N2O4 — CID 627485

IUPAC2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propylpentanenitrile
SMILESCCCC(C#N)(CCCN(C)CCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H38N2O4/c1-7-14-27(20-28,22-10-12-24(31-4)26(19-22)33-6)15-8-16-29(2)17-13-21-9-11-23(30-3)25(18-21)32-5/h9-12,18-19H,7-8,13-17H2,1-6H3
InChIKeyANIBQGFJJVLYNS-UHFFFAOYSA-N
MW454.61 g/mol
LogP5.24
Rot. Bonds14

About 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propylpentanenitrile

2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propylpentanenitrile (PubChem CID 627485) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propylpentanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propylpentanenitrile
PubChem CID627485
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propylpentanenitrile
SMILESCCCC(C#N)(CCCN(C)CCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H38N2O4/c1-7-14-27(20-28,22-10-12-24(31-4)26(19-22)33-6)15-8-16-29(2)17-13-21-9-11-23(30-3)25(18-21)32-5/h9-12,18-19H,7-8,13-17H2,1-6H3
InChIKeyANIBQGFJJVLYNS-UHFFFAOYSA-N
XLogP5.24
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propylpentanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propylpentanenitrile (CID 627485) is 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propylpentanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propylpentanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propylpentanenitrile is CCCC(C#N)(CCCN(C)CCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propylpentanenitrile?
The InChIKey is ANIBQGFJJVLYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-7-14-27(20-28,22-10-12-24(31-4)26(19-22)33-6)15-8-16-29(2)17-13-21-9-11-23(30-3)25(18-21)32-5/h9-12,18-19H,7-8,13-17H2,1-6H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propylpentanenitrile?
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propylpentanenitrile has a molecular weight of 454.61 g/mol, XLogP of 5.24, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propylpentanenitrile is sourced from PubChem (CID 627485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).