3-(2-ethoxyethyl)-N-(1-prop-2-enylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine;oxalate

C22H27N5O9-4 — CID 23041974

About 3-(2-ethoxyethyl)-N-(1-prop-2-enylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine;oxalate

3-(2-ethoxyethyl)-N-(1-prop-2-enylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine;oxalate (PubChem CID 23041974) has the molecular formula C22H27N5O9-4 and a molecular weight of 505.48 g/mol. Its IUPAC name is 3-(2-ethoxyethyl)-N-(1-prop-2-enylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine;oxalate.

Molecular Properties

• Compound Name: 3-(2-ethoxyethyl)-N-(1-prop-2-enylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine;oxalate
• PubChem CID: 23041974
• Molecular Formula: C22H27N5O9-4
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.18
• IUPAC Name: 3-(2-ethoxyethyl)-N-(1-prop-2-enylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine;oxalate
• SMILES: C=CCN1CCC(Nc2nc3cccnc3n2CCOCC)CC1.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-]
• InChI: InChI=1S/C18H27N5O.2C2H2O4/c1-3-10-22-11-7-15(8-12-22)20-18-21-16-6-5-9-19-17(16)23(18)13-14-24-4-2;2*3-1(4)2(5)6/h3,5-6,9,15H,1,4,7-8,10-14H2,2H3,(H,20,21);2*(H,3,4)(H,5,6)/p-4
• InChIKey: NQYJENGTCDDVLV-UHFFFAOYSA-J
• XLogP: -4.50
• TPSA: 215.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	-4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethyl)-N-(1-prop-2-enylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine;oxalate?

The IUPAC name of 3-(2-ethoxyethyl)-N-(1-prop-2-enylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine;oxalate (CID 23041974) is 3-(2-ethoxyethyl)-N-(1-prop-2-enylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine;oxalate.

What is the SMILES notation for 3-(2-ethoxyethyl)-N-(1-prop-2-enylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine;oxalate?

The canonical SMILES for 3-(2-ethoxyethyl)-N-(1-prop-2-enylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine;oxalate is C=CCN1CCC(Nc2nc3cccnc3n2CCOCC)CC1.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].

What is the InChIKey of 3-(2-ethoxyethyl)-N-(1-prop-2-enylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine;oxalate?

The InChIKey is NQYJENGTCDDVLV-UHFFFAOYSA-J. The full InChI is InChI=1S/C18H27N5O.2C2H2O4/c1-3-10-22-11-7-15(8-12-22)20-18-21-16-6-5-9-19-17(16)23(18)13-14-24-4-2;2*3-1(4)2(5)6/h3,5-6,9,15H,1,4,7-8,10-14H2,2H3,(H,20,21);2*(H,3,4)(H,5,6)/p-4.

What are the key properties of 3-(2-ethoxyethyl)-N-(1-prop-2-enylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine;oxalate?

3-(2-ethoxyethyl)-N-(1-prop-2-enylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine;oxalate has a molecular weight of 505.48 g/mol, XLogP of -4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethoxyethyl)-N-(1-prop-2-enylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine;oxalate is sourced from PubChem (CID 23041974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).