3-[2-[(4-methoxyphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide

C31H39N5O3 — CID 18734609

About 3-[2-[(4-methoxyphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide

3-[2-[(4-methoxyphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide (PubChem CID 18734609) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is 3-[2-[(4-methoxyphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[(4-methoxyphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide
• PubChem CID: 18734609
• Molecular Formula: C31H39N5O3
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.31
• IUPAC Name: 3-[2-[(4-methoxyphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide
• SMILES: CCCn1c(CN(CC(C)C)C(=O)c2cccc(OCCNCc3ccc(OC)cc3)c2)nc2cccnc21
• InChI: InChI=1S/C31H39N5O3/c1-5-17-36-29(34-28-10-7-15-33-30(28)36)22-35(21-23(2)3)31(37)25-8-6-9-27(19-25)39-18-16-32-20-24-11-13-26(38-4)14-12-24/h6-15,19,23,32H,5,16-18,20-22H2,1-4H3
• InChIKey: RVSVXDJKFUWSGR-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methoxyphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide?

The IUPAC name of 3-[2-[(4-methoxyphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide (CID 18734609) is 3-[2-[(4-methoxyphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide.

What is the SMILES notation for 3-[2-[(4-methoxyphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide?

The canonical SMILES for 3-[2-[(4-methoxyphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide is CCCn1c(CN(CC(C)C)C(=O)c2cccc(OCCNCc3ccc(OC)cc3)c2)nc2cccnc21.

What is the InChIKey of 3-[2-[(4-methoxyphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide?

The InChIKey is RVSVXDJKFUWSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-5-17-36-29(34-28-10-7-15-33-30(28)36)22-35(21-23(2)3)31(37)25-8-6-9-27(19-25)39-18-16-32-20-24-11-13-26(38-4)14-12-24/h6-15,19,23,32H,5,16-18,20-22H2,1-4H3.

What are the key properties of 3-[2-[(4-methoxyphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide?

3-[2-[(4-methoxyphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide has a molecular weight of 529.69 g/mol, XLogP of 5.32, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4-methoxyphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide is sourced from PubChem (CID 18734609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).