2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-[3-(2-methoxyprop-2-enoxy)phenyl]ethyl-methylamino]-2-propan-2-ylpentanenitrile

C29H40N2O4 — CID 164947942

About 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-[3-(2-methoxyprop-2-enoxy)phenyl]ethyl-methylamino]-2-propan-2-ylpentanenitrile

2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-[3-(2-methoxyprop-2-enoxy)phenyl]ethyl-methylamino]-2-propan-2-ylpentanenitrile (PubChem CID 164947942) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-[3-(2-methoxyprop-2-enoxy)phenyl]ethyl-methylamino]-2-propan-2-ylpentanenitrile.

Molecular Properties

• Compound Name: 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-[3-(2-methoxyprop-2-enoxy)phenyl]ethyl-methylamino]-2-propan-2-ylpentanenitrile
• PubChem CID: 164947942
• Molecular Formula: C29H40N2O4
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.30
• IUPAC Name: 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-[3-(2-methoxyprop-2-enoxy)phenyl]ethyl-methylamino]-2-propan-2-ylpentanenitrile
• SMILES: C=C(COc1cccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(CO)c2)C(C)C)c1)OC
• InChI: InChI=1S/C29H40N2O4/c1-22(2)29(21-30,26-11-12-28(34-6)25(18-26)19-32)14-8-15-31(4)16-13-24-9-7-10-27(17-24)35-20-23(3)33-5/h7,9-12,17-18,22,32H,3,8,13-16,19-20H2,1-2,4-6H3
• InChIKey: HFZBRLZVOPVQKM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 74.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-[3-(2-methoxyprop-2-enoxy)phenyl]ethyl-methylamino]-2-propan-2-ylpentanenitrile?

The IUPAC name of 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-[3-(2-methoxyprop-2-enoxy)phenyl]ethyl-methylamino]-2-propan-2-ylpentanenitrile (CID 164947942) is 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-[3-(2-methoxyprop-2-enoxy)phenyl]ethyl-methylamino]-2-propan-2-ylpentanenitrile.

What is the SMILES notation for 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-[3-(2-methoxyprop-2-enoxy)phenyl]ethyl-methylamino]-2-propan-2-ylpentanenitrile?

The canonical SMILES for 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-[3-(2-methoxyprop-2-enoxy)phenyl]ethyl-methylamino]-2-propan-2-ylpentanenitrile is C=C(COc1cccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(CO)c2)C(C)C)c1)OC.

What is the InChIKey of 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-[3-(2-methoxyprop-2-enoxy)phenyl]ethyl-methylamino]-2-propan-2-ylpentanenitrile?

The InChIKey is HFZBRLZVOPVQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O4/c1-22(2)29(21-30,26-11-12-28(34-6)25(18-26)19-32)14-8-15-31(4)16-13-24-9-7-10-27(17-24)35-20-23(3)33-5/h7,9-12,17-18,22,32H,3,8,13-16,19-20H2,1-2,4-6H3.

What are the key properties of 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-[3-(2-methoxyprop-2-enoxy)phenyl]ethyl-methylamino]-2-propan-2-ylpentanenitrile?

2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-[3-(2-methoxyprop-2-enoxy)phenyl]ethyl-methylamino]-2-propan-2-ylpentanenitrile has a molecular weight of 480.65 g/mol, XLogP of 5.10, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-[3-(2-methoxyprop-2-enoxy)phenyl]ethyl-methylamino]-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 164947942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).