2-(3,5-dimethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile

C26H35FN2O3 — CID 22158456

IUPAC2-(3,5-dimethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
SMILESCOc1cc(OC)cc(C(C#N)(CCCN(C)CCc2ccc(OC)c(F)c2)C(C)C)c1
InChIInChI=1S/C26H35FN2O3/c1-19(2)26(18-28,21-15-22(30-4)17-23(16-21)31-5)11-7-12-29(3)13-10-20-8-9-25(32-6)24(27)14-20/h8-9,14-17,19H,7,10-13H2,1-6H3
InChIKeyRDABOTRBWMDJSB-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.22
Rot. Bonds12

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

2-(3,5-dimethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile (PubChem CID 22158456) has the molecular formula C26H35FN2O3 and a molecular weight of 442.58 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
PubChem CID22158456
Molecular FormulaC26H35FN2O3
Molecular Weight442.58 g/mol
Exact Mass442.26
IUPAC Name2-(3,5-dimethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
SMILESCOc1cc(OC)cc(C(C#N)(CCCN(C)CCc2ccc(OC)c(F)c2)C(C)C)c1
InChIInChI=1S/C26H35FN2O3/c1-19(2)26(18-28,21-15-22(30-4)17-23(16-21)31-5)11-7-12-29(3)13-10-20-8-9-25(32-6)24(27)14-20/h8-9,14-17,19H,7,10-13H2,1-6H3
InChIKeyRDABOTRBWMDJSB-UHFFFAOYSA-N
XLogP5.22
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile
CID 70371909
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;ethane
CID 142959137
5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride
CID 22158460
(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70372205
2-(3,4-dimethoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 131750721
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
(2R)-5-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 177434273
2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride
CID 24834485
(2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
CID 70372144
[4-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-2-methoxyphenyl] methyl carbonate
CID 162377038
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile (CID 22158456) is 2-(3,5-dimethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile is COc1cc(OC)cc(C(C#N)(CCCN(C)CCc2ccc(OC)c(F)c2)C(C)C)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile?
The InChIKey is RDABOTRBWMDJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O3/c1-19(2)26(18-28,21-15-22(30-4)17-23(16-21)31-5)11-7-12-29(3)13-10-20-8-9-25(32-6)24(27)14-20/h8-9,14-17,19H,7,10-13H2,1-6H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile?
2-(3,5-dimethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile has a molecular weight of 442.58 g/mol, XLogP of 5.22, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 22158456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).