2-ethyl-3-[[4-[(E)-3-[4-(3-methoxypropyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride

C28H41Cl2N5O — CID 69006337

About 2-ethyl-3-[[4-[(E)-3-[4-(3-methoxypropyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride

2-ethyl-3-[[4-[(E)-3-[4-(3-methoxypropyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride (PubChem CID 69006337) has the molecular formula C28H41Cl2N5O and a molecular weight of 534.58 g/mol. Its IUPAC name is 2-ethyl-3-[[4-[(E)-3-[4-(3-methoxypropyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride.

Molecular Properties

• Compound Name: 2-ethyl-3-[[4-[(E)-3-[4-(3-methoxypropyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride
• PubChem CID: 69006337
• Molecular Formula: C28H41Cl2N5O
• Molecular Weight: 534.58 g/mol
• Exact Mass: 533.27
• IUPAC Name: 2-ethyl-3-[[4-[(E)-3-[4-(3-methoxypropyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc(/C=C/CN2CCN(CCCOC)CC2)cc1.Cl.Cl
• InChI: InChI=1S/C28H39N5O.2ClH/c1-5-26-30-27-22(2)20-23(3)29-28(27)33(26)21-25-11-9-24(10-12-25)8-6-13-31-15-17-32(18-16-31)14-7-19-34-4;;/h6,8-12,20H,5,7,13-19,21H2,1-4H3;2*1H/b8-6+
• InChIKey: JYHVPLJLQXAVEI-OVGXCEQFSA-N
• XLogP: 5.17
• TPSA: 46.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
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 2-ethyl-3-[[4-[(E)-3-[4-(3-methoxypropyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride?

The IUPAC name of 2-ethyl-3-[[4-[(E)-3-[4-(3-methoxypropyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride (CID 69006337) is 2-ethyl-3-[[4-[(E)-3-[4-(3-methoxypropyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride.

What is the SMILES notation for 2-ethyl-3-[[4-[(E)-3-[4-(3-methoxypropyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride?

The canonical SMILES for 2-ethyl-3-[[4-[(E)-3-[4-(3-methoxypropyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(/C=C/CN2CCN(CCCOC)CC2)cc1.Cl.Cl.

What is the InChIKey of 2-ethyl-3-[[4-[(E)-3-[4-(3-methoxypropyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride?

The InChIKey is JYHVPLJLQXAVEI-OVGXCEQFSA-N. The full InChI is InChI=1S/C28H39N5O.2ClH/c1-5-26-30-27-22(2)20-23(3)29-28(27)33(26)21-25-11-9-24(10-12-25)8-6-13-31-15-17-32(18-16-31)14-7-19-34-4;;/h6,8-12,20H,5,7,13-19,21H2,1-4H3;2*1H/b8-6+;;.

What are the key properties of 2-ethyl-3-[[4-[(E)-3-[4-(3-methoxypropyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride?

2-ethyl-3-[[4-[(E)-3-[4-(3-methoxypropyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride has a molecular weight of 534.58 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-3-[[4-[(E)-3-[4-(3-methoxypropyl)piperazin-1-yl]prop-1-enyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride is sourced from PubChem (CID 69006337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).