(2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile

C25H34N2O2 — CID 70371909

IUPAC(2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile
SMILESCOc1cc(OC)cc([C@](C#N)(CCCN(C)CCc2ccccc2)C(C)C)c1
InChIInChI=1S/C25H34N2O2/c1-20(2)25(19-26,22-16-23(28-4)18-24(17-22)29-5)13-9-14-27(3)15-12-21-10-7-6-8-11-21/h6-8,10-11,16-18,20H,9,12-15H2,1-5H3/t25-/m0/s1
InChIKeyAGFYFRUUBMROIW-VWLOTQADSA-N
MW394.56 g/mol
LogP5.08
Rot. Bonds11

About (2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile

(2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile (PubChem CID 70371909) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile
PubChem CID70371909
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name(2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile
SMILESCOc1cc(OC)cc([C@](C#N)(CCCN(C)CCc2ccccc2)C(C)C)c1
InChIInChI=1S/C25H34N2O2/c1-20(2)25(19-26,22-16-23(28-4)18-24(17-22)29-5)13-9-14-27(3)15-12-21-10-7-6-8-11-21/h6-8,10-11,16-18,20H,9,12-15H2,1-5H3/t25-/m0/s1
InChIKeyAGFYFRUUBMROIW-VWLOTQADSA-N
XLogP5.08
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile?
The IUPAC name of (2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile (CID 70371909) is (2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile.
What is the SMILES notation for (2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile?
The canonical SMILES for (2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile is COc1cc(OC)cc([C@](C#N)(CCCN(C)CCc2ccccc2)C(C)C)c1.
What is the InChIKey of (2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile?
The InChIKey is AGFYFRUUBMROIW-VWLOTQADSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-20(2)25(19-26,22-16-23(28-4)18-24(17-22)29-5)13-9-14-27(3)15-12-21-10-7-6-8-11-21/h6-8,10-11,16-18,20H,9,12-15H2,1-5H3/t25-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile?
(2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile has a molecular weight of 394.56 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 70371909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).