5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-hydroxy-3-methoxyphenyl)-2-propan-2-ylpentanenitrile

C25H34N2O4 — CID 10410215

IUPAC5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-hydroxy-3-methoxyphenyl)-2-propan-2-ylpentanenitrile
SMILESCOc1cc(C(C#N)(CCCNCCc2ccc(OC)c(OC)c2)C(C)C)ccc1O
InChIInChI=1S/C25H34N2O4/c1-18(2)25(17-26,20-8-9-21(28)23(16-20)30-4)12-6-13-27-14-11-19-7-10-22(29-3)24(15-19)31-5/h7-10,15-16,18,27-28H,6,11-14H2,1-5H3
InChIKeyQNBHQNSKRZAZJQ-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.45
Rot. Bonds12

About 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-hydroxy-3-methoxyphenyl)-2-propan-2-ylpentanenitrile

5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-hydroxy-3-methoxyphenyl)-2-propan-2-ylpentanenitrile (PubChem CID 10410215) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-hydroxy-3-methoxyphenyl)-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-hydroxy-3-methoxyphenyl)-2-propan-2-ylpentanenitrile
PubChem CID10410215
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-hydroxy-3-methoxyphenyl)-2-propan-2-ylpentanenitrile
SMILESCOc1cc(C(C#N)(CCCNCCc2ccc(OC)c(OC)c2)C(C)C)ccc1O
InChIInChI=1S/C25H34N2O4/c1-18(2)25(17-26,20-8-9-21(28)23(16-20)30-4)12-6-13-27-14-11-19-7-10-22(29-3)24(15-19)31-5/h7-10,15-16,18,27-28H,6,11-14H2,1-5H3
InChIKeyQNBHQNSKRZAZJQ-UHFFFAOYSA-N
XLogP4.45
TPSA83.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-hydroxy-3-methoxyphenyl)-2-propan-2-ylpentanenitrile?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-hydroxy-3-methoxyphenyl)-2-propan-2-ylpentanenitrile (CID 10410215) is 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-hydroxy-3-methoxyphenyl)-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-hydroxy-3-methoxyphenyl)-2-propan-2-ylpentanenitrile?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-hydroxy-3-methoxyphenyl)-2-propan-2-ylpentanenitrile is COc1cc(C(C#N)(CCCNCCc2ccc(OC)c(OC)c2)C(C)C)ccc1O.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-hydroxy-3-methoxyphenyl)-2-propan-2-ylpentanenitrile?
The InChIKey is QNBHQNSKRZAZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-18(2)25(17-26,20-8-9-21(28)23(16-20)30-4)12-6-13-27-14-11-19-7-10-22(29-3)24(15-19)31-5/h7-10,15-16,18,27-28H,6,11-14H2,1-5H3.
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-hydroxy-3-methoxyphenyl)-2-propan-2-ylpentanenitrile?
5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-hydroxy-3-methoxyphenyl)-2-propan-2-ylpentanenitrile has a molecular weight of 426.56 g/mol, XLogP of 4.45, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(4-hydroxy-3-methoxyphenyl)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 10410215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).