5-[2-[2-[(3-methoxyphenyl)methoxy]ethoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-2-amine

C37H45N3O6 — CID 167465944

About 5-[2-[2-[(3-methoxyphenyl)methoxy]ethoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-2-amine

5-[2-[2-[(3-methoxyphenyl)methoxy]ethoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-2-amine (PubChem CID 167465944) has the molecular formula C37H45N3O6 and a molecular weight of 627.78 g/mol. Its IUPAC name is 5-[2-[2-[(3-methoxyphenyl)methoxy]ethoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[2-[2-[(3-methoxyphenyl)methoxy]ethoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-2-amine
• PubChem CID: 167465944
• Molecular Formula: C37H45N3O6
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.33
• IUPAC Name: 5-[2-[2-[(3-methoxyphenyl)methoxy]ethoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-2-amine
• SMILES: COc1cccc(COCCOCCOCc2ccc(N(Cc3ccc(N4CCOCC4)cc3)Cc3cccc(OC)c3)nc2)c1
• InChI: InChI=1S/C37H45N3O6/c1-41-35-7-3-5-31(23-35)27-40(26-30-9-12-34(13-10-30)39-15-17-43-18-16-39)37-14-11-33(25-38-37)29-46-22-20-44-19-21-45-28-32-6-4-8-36(24-32)42-2/h3-14,23-25H,15-22,26-29H2,1-2H3
• InChIKey: MVPDCMKUBMRXHE-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 74.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[(3-methoxyphenyl)methoxy]ethoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-2-amine?

The IUPAC name of 5-[2-[2-[(3-methoxyphenyl)methoxy]ethoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-2-amine (CID 167465944) is 5-[2-[2-[(3-methoxyphenyl)methoxy]ethoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-2-amine.

What is the SMILES notation for 5-[2-[2-[(3-methoxyphenyl)methoxy]ethoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-2-amine?

The canonical SMILES for 5-[2-[2-[(3-methoxyphenyl)methoxy]ethoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-2-amine is COc1cccc(COCCOCCOCc2ccc(N(Cc3ccc(N4CCOCC4)cc3)Cc3cccc(OC)c3)nc2)c1.

What is the InChIKey of 5-[2-[2-[(3-methoxyphenyl)methoxy]ethoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-2-amine?

The InChIKey is MVPDCMKUBMRXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O6/c1-41-35-7-3-5-31(23-35)27-40(26-30-9-12-34(13-10-30)39-15-17-43-18-16-39)37-14-11-33(25-38-37)29-46-22-20-44-19-21-45-28-32-6-4-8-36(24-32)42-2/h3-14,23-25H,15-22,26-29H2,1-2H3.

What are the key properties of 5-[2-[2-[(3-methoxyphenyl)methoxy]ethoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-2-amine?

5-[2-[2-[(3-methoxyphenyl)methoxy]ethoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-2-amine has a molecular weight of 627.78 g/mol, XLogP of 5.89, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[(3-methoxyphenyl)methoxy]ethoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 167465944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).