(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile

C27H38N2O3 — CID 70372205

IUPAC(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
SMILESCCOc1cccc([C@](C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)C)c1
InChIInChI=1S/C27H38N2O3/c1-7-32-24-11-8-10-23(19-24)27(20-28,21(2)3)15-9-16-29(4)17-14-22-12-13-25(30-5)26(18-22)31-6/h8,10-13,18-19,21H,7,9,14-17H2,1-6H3/t27-/m0/s1
InChIKeyCPOCVZKUZIWOJO-MHZLTWQESA-N
MW438.61 g/mol
LogP5.47
Rot. Bonds13

About (2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile

(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile (PubChem CID 70372205) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is (2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
PubChem CID70372205
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC Name(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
SMILESCCOc1cccc([C@](C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)C)c1
InChIInChI=1S/C27H38N2O3/c1-7-32-24-11-8-10-23(19-24)27(20-28,21(2)3)15-9-16-29(4)17-14-22-12-13-25(30-5)26(18-22)31-6/h8,10-13,18-19,21H,7,9,14-17H2,1-6H3/t27-/m0/s1
InChIKeyCPOCVZKUZIWOJO-MHZLTWQESA-N
XLogP5.47
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
(2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70440530
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;ethane
CID 142959137
2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride
CID 24834485
2-(3,4-dimethoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 131750721
(2R)-5-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 177434273
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile;hydrochloride
CID 46783238
[4-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-2-methoxyphenyl] methyl carbonate
CID 162377038
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile
CID 89223241
2-(3,5-dimethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 22158456
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87756009

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile?
The IUPAC name of (2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile (CID 70372205) is (2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile.
What is the SMILES notation for (2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile?
The canonical SMILES for (2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile is CCOc1cccc([C@](C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)C)c1.
What is the InChIKey of (2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile?
The InChIKey is CPOCVZKUZIWOJO-MHZLTWQESA-N. The full InChI is InChI=1S/C27H38N2O3/c1-7-32-24-11-8-10-23(19-24)27(20-28,21(2)3)15-9-16-29(4)17-14-22-12-13-25(30-5)26(18-22)31-6/h8,10-13,18-19,21H,7,9,14-17H2,1-6H3/t27-/m0/s1.
What are the key properties of (2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile?
(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile has a molecular weight of 438.61 g/mol, XLogP of 5.47, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 70372205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).