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

C31H39N5O2 — CID 18734610

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

3-[2-[(3-methylphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide (PubChem CID 18734610) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 3-[2-[(3-methylphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[(3-methylphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide
• PubChem CID: 18734610
• Molecular Formula: C31H39N5O2
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.31
• IUPAC Name: 3-[2-[(3-methylphenyl)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(OCCNCc3cccc(C)c3)c2)nc2cccnc21
• InChI: InChI=1S/C31H39N5O2/c1-5-16-36-29(34-28-13-8-14-33-30(28)36)22-35(21-23(2)3)31(37)26-11-7-12-27(19-26)38-17-15-32-20-25-10-6-9-24(4)18-25/h6-14,18-19,23,32H,5,15-17,20-22H2,1-4H3
• InChIKey: NLHTZVHPEUSQES-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(3-methylphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide (CID 18734610) is 3-[2-[(3-methylphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide.

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

The canonical SMILES for 3-[2-[(3-methylphenyl)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(OCCNCc3cccc(C)c3)c2)nc2cccnc21.

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

The InChIKey is NLHTZVHPEUSQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O2/c1-5-16-36-29(34-28-13-8-14-33-30(28)36)22-35(21-23(2)3)31(37)26-11-7-12-27(19-26)38-17-15-32-20-25-10-6-9-24(4)18-25/h6-14,18-19,23,32H,5,15-17,20-22H2,1-4H3.

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

3-[2-[(3-methylphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide has a molecular weight of 513.69 g/mol, XLogP of 5.62, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3-methylphenyl)methylamino]ethoxy]-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide is sourced from PubChem (CID 18734610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).