2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(111C)methylamino]-2-propan-2-ylpentanenitrile

C27H38N2O4 — CID 5312288

IUPAC2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(111C)methylamino]-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(CCN([11CH3])CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIInChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/i3-1
InChIKeySGTNSNPWRIOYBX-KTXUZGJCSA-N
MW453.61 g/mol
LogP5.09
Rot. Bonds13

About 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(111C)methylamino]-2-propan-2-ylpentanenitrile

2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(111C)methylamino]-2-propan-2-ylpentanenitrile (PubChem CID 5312288) has the molecular formula C27H38N2O4 and a molecular weight of 453.61 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(111C)methylamino]-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(111C)methylamino]-2-propan-2-ylpentanenitrile
PubChem CID5312288
Molecular FormulaC27H38N2O4
Molecular Weight453.61 g/mol
Exact Mass453.29
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(111C)methylamino]-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(CCN([11CH3])CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIInChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/i3-1
InChIKeySGTNSNPWRIOYBX-KTXUZGJCSA-N
XLogP5.09
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 55.09
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-(111C)methylamino]-2-propan-2-ylpentanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(111C)methylamino]-2-propan-2-ylpentanenitrile (CID 5312288) is 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(111C)methylamino]-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(111C)methylamino]-2-propan-2-ylpentanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(111C)methylamino]-2-propan-2-ylpentanenitrile is COc1ccc(CCN([11CH3])CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(111C)methylamino]-2-propan-2-ylpentanenitrile?
The InChIKey is SGTNSNPWRIOYBX-KTXUZGJCSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/i3-1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(111C)methylamino]-2-propan-2-ylpentanenitrile?
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(111C)methylamino]-2-propan-2-ylpentanenitrile has a molecular weight of 453.61 g/mol, XLogP of 5.09, 13 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-(111C)methylamino]-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 5312288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).