2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid

C31H30N4O2 — CID 15015216

About 2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid

2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid (PubChem CID 15015216) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
• PubChem CID: 15015216
• Molecular Formula: C31H30N4O2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.24
• IUPAC Name: 2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
• SMILES: CCCCc1nc2ccc(NCc3ccccc3)nc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C31H30N4O2/c1-2-3-13-29-33-27-18-19-28(32-20-22-9-5-4-6-10-22)34-30(27)35(29)21-23-14-16-24(17-15-23)25-11-7-8-12-26(25)31(36)37/h4-12,14-19H,2-3,13,20-21H2,1H3,(H,32,34)(H,36,37)
• InChIKey: PTOIAYIIYCNEIM-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid (CID 15015216) is 2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid is CCCCc1nc2ccc(NCc3ccccc3)nc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid?

The InChIKey is PTOIAYIIYCNEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O2/c1-2-3-13-29-33-27-18-19-28(32-20-22-9-5-4-6-10-22)34-30(27)35(29)21-23-14-16-24(17-15-23)25-11-7-8-12-26(25)31(36)37/h4-12,14-19H,2-3,13,20-21H2,1H3,(H,32,34)(H,36,37).

What are the key properties of 2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid?

2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 490.61 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 15015216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).