2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-ethylamino]-2-propan-2-ylpentanenitrile

C28H40N2O4 — CID 70529636

IUPAC2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-ethylamino]-2-propan-2-ylpentanenitrile
SMILESCCN(CCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C28H40N2O4/c1-8-30(17-14-22-10-12-24(31-4)26(18-22)33-6)16-9-15-28(20-29,21(2)3)23-11-13-25(32-5)27(19-23)34-7/h10-13,18-19,21H,8-9,14-17H2,1-7H3
InChIKeyNPMMUDLZNQQJRI-UHFFFAOYSA-N
MW468.64 g/mol
LogP5.48
Rot. Bonds14

About 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-ethylamino]-2-propan-2-ylpentanenitrile

2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-ethylamino]-2-propan-2-ylpentanenitrile (PubChem CID 70529636) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-ethylamino]-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-ethylamino]-2-propan-2-ylpentanenitrile
PubChem CID70529636
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-ethylamino]-2-propan-2-ylpentanenitrile
SMILESCCN(CCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C28H40N2O4/c1-8-30(17-14-22-10-12-24(31-4)26(18-22)33-6)16-9-15-28(20-29,21(2)3)23-11-13-25(32-5)27(19-23)34-7/h10-13,18-19,21H,8-9,14-17H2,1-7H3
InChIKeyNPMMUDLZNQQJRI-UHFFFAOYSA-N
XLogP5.48
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.48
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-ethylamino]-2-propan-2-ylpentanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-ethylamino]-2-propan-2-ylpentanenitrile (CID 70529636) is 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-ethylamino]-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-ethylamino]-2-propan-2-ylpentanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-ethylamino]-2-propan-2-ylpentanenitrile is CCN(CCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-ethylamino]-2-propan-2-ylpentanenitrile?
The InChIKey is NPMMUDLZNQQJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-8-30(17-14-22-10-12-24(31-4)26(18-22)33-6)16-9-15-28(20-29,21(2)3)23-11-13-25(32-5)27(19-23)34-7/h10-13,18-19,21H,8-9,14-17H2,1-7H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-ethylamino]-2-propan-2-ylpentanenitrile?
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-ethylamino]-2-propan-2-ylpentanenitrile has a molecular weight of 468.64 g/mol, XLogP of 5.48, 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-ethylamino]-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 70529636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).