5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile

C26H42N2O3 — CID 10455395

IUPAC5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile
SMILESCOc1ccc(C(C#N)(CCCN(C)CCC2CCCCC2)C(C)C)c(OC)c1OC
InChIInChI=1S/C26H42N2O3/c1-20(2)26(19-27,22-13-14-23(29-4)25(31-6)24(22)30-5)16-10-17-28(3)18-15-21-11-8-7-9-12-21/h13-14,20-21H,7-12,15-18H2,1-6H3
InChIKeyAPUZOGFMMLWWGN-UHFFFAOYSA-N
MW430.63 g/mol
LogP5.81
Rot. Bonds12

About 5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile

5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile (PubChem CID 10455395) has the molecular formula C26H42N2O3 and a molecular weight of 430.63 g/mol. Its IUPAC name is 5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile.

Molecular Properties

Compound Name5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile
PubChem CID10455395
Molecular FormulaC26H42N2O3
Molecular Weight430.63 g/mol
Exact Mass430.32
IUPAC Name5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile
SMILESCOc1ccc(C(C#N)(CCCN(C)CCC2CCCCC2)C(C)C)c(OC)c1OC
InChIInChI=1S/C26H42N2O3/c1-20(2)26(19-27,22-13-14-23(29-4)25(31-6)24(22)30-5)16-10-17-28(3)18-15-21-11-8-7-9-12-21/h13-14,20-21H,7-12,15-18H2,1-6H3
InChIKeyAPUZOGFMMLWWGN-UHFFFAOYSA-N
XLogP5.81
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile?
The IUPAC name of 5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile (CID 10455395) is 5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile.
What is the SMILES notation for 5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile?
The canonical SMILES for 5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile is COc1ccc(C(C#N)(CCCN(C)CCC2CCCCC2)C(C)C)c(OC)c1OC.
What is the InChIKey of 5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile?
The InChIKey is APUZOGFMMLWWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O3/c1-20(2)26(19-27,22-13-14-23(29-4)25(31-6)24(22)30-5)16-10-17-28(3)18-15-21-11-8-7-9-12-21/h13-14,20-21H,7-12,15-18H2,1-6H3.
What are the key properties of 5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile?
5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile has a molecular weight of 430.63 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclohexylethyl(methyl)amino]-2-propan-2-yl-2-(2,3,4-trimethoxyphenyl)pentanenitrile is sourced from PubChem (CID 10455395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).