1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]methanamine

C23H31N3O3 — CID 48947967

About 1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]methanamine

1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]methanamine (PubChem CID 48947967) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]methanamine
• PubChem CID: 48947967
• Molecular Formula: C23H31N3O3
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.24
• IUPAC Name: 1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]methanamine
• SMILES: C=C(C)COc1cc(CNCc2ccc(N3CCOC(C)C3)nc2)ccc1OC
• InChI: InChI=1S/C23H31N3O3/c1-17(2)16-29-22-11-19(5-7-21(22)27-4)12-24-13-20-6-8-23(25-14-20)26-9-10-28-18(3)15-26/h5-8,11,14,18,24H,1,9-10,12-13,15-16H2,2-4H3
• InChIKey: GXVJQVBIUBQZOD-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 55.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]methanamine?

The IUPAC name of 1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]methanamine (CID 48947967) is 1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]methanamine.

What is the SMILES notation for 1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]methanamine?

The canonical SMILES for 1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]methanamine is C=C(C)COc1cc(CNCc2ccc(N3CCOC(C)C3)nc2)ccc1OC.

What is the InChIKey of 1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]methanamine?

The InChIKey is GXVJQVBIUBQZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-17(2)16-29-22-11-19(5-7-21(22)27-4)12-24-13-20-6-8-23(25-14-20)26-9-10-28-18(3)15-26/h5-8,11,14,18,24H,1,9-10,12-13,15-16H2,2-4H3.

What are the key properties of 1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]methanamine?

1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]methanamine has a molecular weight of 397.52 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]-N-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]methanamine is sourced from PubChem (CID 48947967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).