5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile

C29H40N2O3 — CID 89223241

IUPAC5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile
SMILESC=C(OCC)c1ccc(C(C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)C)cc1
InChIInChI=1S/C29H40N2O3/c1-8-34-23(4)25-11-13-26(14-12-25)29(21-30,22(2)3)17-9-18-31(5)19-16-24-10-15-27(32-6)28(20-24)33-7/h10-15,20,22H,4,8-9,16-19H2,1-3,5-7H3
InChIKeyZEWLKVUQSKRBDP-UHFFFAOYSA-N
MW464.65 g/mol
LogP6.08
Rot. Bonds14

About 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile

5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile (PubChem CID 89223241) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile
PubChem CID89223241
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC Name5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile
SMILESC=C(OCC)c1ccc(C(C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)C)cc1
InChIInChI=1S/C29H40N2O3/c1-8-34-23(4)25-11-13-26(14-12-25)29(21-30,22(2)3)17-9-18-31(5)19-16-24-10-15-27(32-6)28(20-24)33-7/h10-15,20,22H,4,8-9,16-19H2,1-3,5-7H3
InChIKeyZEWLKVUQSKRBDP-UHFFFAOYSA-N
XLogP6.08
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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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
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
2-(3,4-dimethoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 131750721
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;ethane
CID 142959137
[4-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-2-methoxyphenyl] methyl carbonate
CID 162377038
2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride
CID 24834485
(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
(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70372205
methyl 3-[2-[[(4R)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 169490848
2-methoxyethyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 25131314
4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine
CID 176727000

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile (CID 89223241) is 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile is C=C(OCC)c1ccc(C(C#N)(CCCN(C)CCc2ccc(OC)c(OC)c2)C(C)C)cc1.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile?
The InChIKey is ZEWLKVUQSKRBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-8-34-23(4)25-11-13-26(14-12-25)29(21-30,22(2)3)17-9-18-31(5)19-16-24-10-15-27(32-6)28(20-24)33-7/h10-15,20,22H,4,8-9,16-19H2,1-3,5-7H3.
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile?
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile has a molecular weight of 464.65 g/mol, XLogP of 6.08, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 89223241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).