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

C26H36N2O3 — CID 70372144

IUPAC(2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
SMILESCOc1cc([C@](C#N)(CCCN(C)CCc2ccccc2)C(C)C)cc(OC)c1OC
InChIInChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-17-23(29-4)25(31-6)24(18-22)30-5)14-10-15-28(3)16-13-21-11-8-7-9-12-21/h7-9,11-12,17-18,20H,10,13-16H2,1-6H3/t26-/m0/s1
InChIKeyIERWCEALNGTKIK-SANMLTNESA-N
MW424.59 g/mol
LogP5.08
Rot. Bonds12

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

(2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile (PubChem CID 70372144) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is (2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile.

Molecular Properties

Compound Name(2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
PubChem CID70372144
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name(2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
SMILESCOc1cc([C@](C#N)(CCCN(C)CCc2ccccc2)C(C)C)cc(OC)c1OC
InChIInChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-17-23(29-4)25(31-6)24(18-22)30-5)14-10-15-28(3)16-13-21-11-8-7-9-12-21/h7-9,11-12,17-18,20H,10,13-16H2,1-6H3/t26-/m0/s1
InChIKeyIERWCEALNGTKIK-SANMLTNESA-N
XLogP5.08
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile?
The IUPAC name of (2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile (CID 70372144) is (2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile.
What is the SMILES notation for (2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile?
The canonical SMILES for (2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile is COc1cc([C@](C#N)(CCCN(C)CCc2ccccc2)C(C)C)cc(OC)c1OC.
What is the InChIKey of (2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile?
The InChIKey is IERWCEALNGTKIK-SANMLTNESA-N. The full InChI is InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-17-23(29-4)25(31-6)24(18-22)30-5)14-10-15-28(3)16-13-21-11-8-7-9-12-21/h7-9,11-12,17-18,20H,10,13-16H2,1-6H3/t26-/m0/s1.
What are the key properties of (2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile?
(2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile has a molecular weight of 424.59 g/mol, XLogP of 5.08, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile is sourced from PubChem (CID 70372144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).