2-(3,4-dimethoxyphenyl)-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-propan-2-ylpentanenitrile

C26H36N2O4 — CID 59469675

IUPAC2-(3,4-dimethoxyphenyl)-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(CN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIInChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-10-12-23(30-5)25(16-21)32-7)13-8-14-28(3)17-20-9-11-22(29-4)24(15-20)31-6/h9-12,15-16,19H,8,13-14,17H2,1-7H3
InChIKeySBXKBQMUTQKSSN-UHFFFAOYSA-N
MW440.58 g/mol
LogP5.05
Rot. Bonds12

About 2-(3,4-dimethoxyphenyl)-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-propan-2-ylpentanenitrile

2-(3,4-dimethoxyphenyl)-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-propan-2-ylpentanenitrile (PubChem CID 59469675) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-propan-2-ylpentanenitrile
PubChem CID59469675
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(CN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIInChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-10-12-23(30-5)25(16-21)32-7)13-8-14-28(3)17-20-9-11-22(29-4)24(15-20)31-6/h9-12,15-16,19H,8,13-14,17H2,1-7H3
InChIKeySBXKBQMUTQKSSN-UHFFFAOYSA-N
XLogP5.05
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Csh 068
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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-propan-2-ylpentanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-propan-2-ylpentanenitrile (CID 59469675) is 2-(3,4-dimethoxyphenyl)-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-propan-2-ylpentanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-propan-2-ylpentanenitrile is COc1ccc(CN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-propan-2-ylpentanenitrile?
The InChIKey is SBXKBQMUTQKSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-10-12-23(30-5)25(16-21)32-7)13-8-14-28(3)17-20-9-11-22(29-4)24(15-20)31-6/h9-12,15-16,19H,8,13-14,17H2,1-7H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-propan-2-ylpentanenitrile?
2-(3,4-dimethoxyphenyl)-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-propan-2-ylpentanenitrile has a molecular weight of 440.58 g/mol, XLogP of 5.05, 12 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-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 59469675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).