5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride

C29H43ClN2O4 — CID 22158460

IUPAC5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride
SMILESCCOc1cc(CCN(C)CCCC(C#N)(c2cc(OC)cc(OC)c2)C(C)C)cc(OCC)c1.Cl
InChIInChI=1S/C29H42N2O4.ClH/c1-8-34-27-15-23(16-28(20-27)35-9-2)11-14-31(5)13-10-12-29(21-30,22(3)4)24-17-25(32-6)19-26(18-24)33-7;/h15-20,22H,8-14H2,1-7H3;1H
InChIKeyHPOLDAWNJQKLSK-UHFFFAOYSA-N
MW519.13 g/mol
LogP6.30
Rot. Bonds15

About 5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride

5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride (PubChem CID 22158460) has the molecular formula C29H43ClN2O4 and a molecular weight of 519.13 g/mol. Its IUPAC name is 5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride.

Molecular Properties

Compound Name5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride
PubChem CID22158460
Molecular FormulaC29H43ClN2O4
Molecular Weight519.13 g/mol
Exact Mass518.29
IUPAC Name5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride
SMILESCCOc1cc(CCN(C)CCCC(C#N)(c2cc(OC)cc(OC)c2)C(C)C)cc(OCC)c1.Cl
InChIInChI=1S/C29H42N2O4.ClH/c1-8-34-27-15-23(16-28(20-27)35-9-2)11-14-31(5)13-10-12-29(21-30,22(3)4)24-17-25(32-6)19-26(18-24)33-7;/h15-20,22H,8-14H2,1-7H3;1H
InChIKeyHPOLDAWNJQKLSK-UHFFFAOYSA-N
XLogP6.30
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.13
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile
CID 70371909
2-(3,5-dimethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 22158456
(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70372205
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
(2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
CID 70372144
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;ethane
CID 142959137
5-[methyl(nonyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride
CID 14183296
5-[2-(3-chlorophenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride
CID 22158487
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
[4-cyano-1-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-5-methyl-4-phenylhexyl]sulfamic acid
CID 22158493
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride?
The IUPAC name of 5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride (CID 22158460) is 5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride.
What is the SMILES notation for 5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride?
The canonical SMILES for 5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride is CCOc1cc(CCN(C)CCCC(C#N)(c2cc(OC)cc(OC)c2)C(C)C)cc(OCC)c1.Cl.
What is the InChIKey of 5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride?
The InChIKey is HPOLDAWNJQKLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O4.ClH/c1-8-34-27-15-23(16-28(20-27)35-9-2)11-14-31(5)13-10-12-29(21-30,22(3)4)24-17-25(32-6)19-26(18-24)33-7;/h15-20,22H,8-14H2,1-7H3;1H.
What are the key properties of 5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride?
5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride has a molecular weight of 519.13 g/mol, XLogP of 6.30, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride is sourced from PubChem (CID 22158460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).