5-[2-(3-chlorophenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride

C26H36Cl2N2O3 — CID 22158487

IUPAC5-[2-(3-chlorophenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride
SMILESCOc1cc(C(C#N)(CCCN(C)CCc2cccc(Cl)c2)C(C)C)cc(OC)c1OC.Cl
InChIInChI=1S/C26H35ClN2O3.ClH/c1-19(2)26(18-28,21-16-23(30-4)25(32-6)24(17-21)31-5)12-8-13-29(3)14-11-20-9-7-10-22(27)15-20;/h7,9-10,15-17,19H,8,11-14H2,1-6H3;1H
InChIKeyIFSFNARVKNNJER-UHFFFAOYSA-N
MW495.49 g/mol
LogP6.16
Rot. Bonds12

About 5-[2-(3-chlorophenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride

5-[2-(3-chlorophenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride (PubChem CID 22158487) has the molecular formula C26H36Cl2N2O3 and a molecular weight of 495.49 g/mol. Its IUPAC name is 5-[2-(3-chlorophenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride.

Molecular Properties

Compound Name5-[2-(3-chlorophenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride
PubChem CID22158487
Molecular FormulaC26H36Cl2N2O3
Molecular Weight495.49 g/mol
Exact Mass494.21
IUPAC Name5-[2-(3-chlorophenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride
SMILESCOc1cc(C(C#N)(CCCN(C)CCc2cccc(Cl)c2)C(C)C)cc(OC)c1OC.Cl
InChIInChI=1S/C26H35ClN2O3.ClH/c1-19(2)26(18-28,21-16-23(30-4)25(32-6)24(17-21)31-5)12-8-13-29(3)14-11-20-9-7-10-22(27)15-20;/h7,9-10,15-17,19H,8,11-14H2,1-6H3;1H
InChIKeyIFSFNARVKNNJER-UHFFFAOYSA-N
XLogP6.16
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[2-(3-chlorophenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

(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
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
5-[methyl(nonyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride
CID 14183296
(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)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile
CID 70371909
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
methyl 3-[2-[[(4R)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 169490848
ethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 145169105
2-(3,4-dimethoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 131750721
2-(3,5-dimethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 22158456

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chlorophenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride?
The IUPAC name of 5-[2-(3-chlorophenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride (CID 22158487) is 5-[2-(3-chlorophenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride.
What is the SMILES notation for 5-[2-(3-chlorophenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride?
The canonical SMILES for 5-[2-(3-chlorophenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride is COc1cc(C(C#N)(CCCN(C)CCc2cccc(Cl)c2)C(C)C)cc(OC)c1OC.Cl.
What is the InChIKey of 5-[2-(3-chlorophenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride?
The InChIKey is IFSFNARVKNNJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O3.ClH/c1-19(2)26(18-28,21-16-23(30-4)25(32-6)24(17-21)31-5)12-8-13-29(3)14-11-20-9-7-10-22(27)15-20;/h7,9-10,15-17,19H,8,11-14H2,1-6H3;1H.
What are the key properties of 5-[2-(3-chlorophenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride?
5-[2-(3-chlorophenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride has a molecular weight of 495.49 g/mol, XLogP of 6.16, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chlorophenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;hydrochloride is sourced from PubChem (CID 22158487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).