2-(3,4-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-3-methylbutanenitrile

C30H42N2O4 — CID 10413420

IUPAC2-(3,4-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-3-methylbutanenitrile
SMILESCOc1ccc(CCN(C)C2CCCC(C(C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC
InChIInChI=1S/C30H42N2O4/c1-21(2)30(20-31,24-12-14-27(34-5)29(19-24)36-7)23-9-8-10-25(18-23)32(3)16-15-22-11-13-26(33-4)28(17-22)35-6/h11-14,17,19,21,23,25H,8-10,15-16,18H2,1-7H3
InChIKeyGGMRORCMNUZGCM-UHFFFAOYSA-N
MW494.68 g/mol
LogP5.87
Rot. Bonds11

About 2-(3,4-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-3-methylbutanenitrile

2-(3,4-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-3-methylbutanenitrile (PubChem CID 10413420) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-3-methylbutanenitrile
PubChem CID10413420
Molecular FormulaC30H42N2O4
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC Name2-(3,4-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-3-methylbutanenitrile
SMILESCOc1ccc(CCN(C)C2CCCC(C(C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC
InChIInChI=1S/C30H42N2O4/c1-21(2)30(20-31,24-12-14-27(34-5)29(19-24)36-7)23-9-8-10-25(18-23)32(3)16-15-22-11-13-26(33-4)28(17-22)35-6/h11-14,17,19,21,23,25H,8-10,15-16,18H2,1-7H3
InChIKeyGGMRORCMNUZGCM-UHFFFAOYSA-N
XLogP5.87
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 55.87
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)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-3-methylbutanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-3-methylbutanenitrile (CID 10413420) is 2-(3,4-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-3-methylbutanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-3-methylbutanenitrile is COc1ccc(CCN(C)C2CCCC(C(C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-3-methylbutanenitrile?
The InChIKey is GGMRORCMNUZGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-21(2)30(20-31,24-12-14-27(34-5)29(19-24)36-7)23-9-8-10-25(18-23)32(3)16-15-22-11-13-26(33-4)28(17-22)35-6/h11-14,17,19,21,23,25H,8-10,15-16,18H2,1-7H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-3-methylbutanenitrile?
2-(3,4-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-3-methylbutanenitrile has a molecular weight of 494.68 g/mol, XLogP of 5.87, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]cyclohexyl]-3-methylbutanenitrile is sourced from PubChem (CID 10413420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).