3-[[4-[(E)-4-(4-tert-butylpiperazin-1-yl)but-1-enyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride

C29H43Cl2N5 — CID 69003198

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

3-[[4-[(E)-4-(4-tert-butylpiperazin-1-yl)but-1-enyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride (PubChem CID 69003198) has the molecular formula C29H43Cl2N5 and a molecular weight of 532.60 g/mol. Its IUPAC name is 3-[[4-[(E)-4-(4-tert-butylpiperazin-1-yl)but-1-enyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride.

Molecular Properties

• Compound Name: 3-[[4-[(E)-4-(4-tert-butylpiperazin-1-yl)but-1-enyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride
• PubChem CID: 69003198
• Molecular Formula: C29H43Cl2N5
• Molecular Weight: 532.60 g/mol
• Exact Mass: 531.29
• IUPAC Name: 3-[[4-[(E)-4-(4-tert-butylpiperazin-1-yl)but-1-enyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc(/C=C/CCN2CCN(C(C)(C)C)CC2)cc1.Cl.Cl
• InChI: InChI=1S/C29H41N5.2ClH/c1-7-26-31-27-22(2)20-23(3)30-28(27)34(26)21-25-13-11-24(12-14-25)10-8-9-15-32-16-18-33(19-17-32)29(4,5)6;;/h8,10-14,20H,7,9,15-19,21H2,1-6H3;2*1H/b10-8+
• InChIKey: NPDVHXFEFUCSLY-PIHABLKOSA-N
• XLogP: 6.32
• TPSA: 37.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-4-(4-tert-butylpiperazin-1-yl)but-1-enyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride?

The IUPAC name of 3-[[4-[(E)-4-(4-tert-butylpiperazin-1-yl)but-1-enyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride (CID 69003198) is 3-[[4-[(E)-4-(4-tert-butylpiperazin-1-yl)but-1-enyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride.

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

The canonical SMILES for 3-[[4-[(E)-4-(4-tert-butylpiperazin-1-yl)but-1-enyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(/C=C/CCN2CCN(C(C)(C)C)CC2)cc1.Cl.Cl.

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

The InChIKey is NPDVHXFEFUCSLY-PIHABLKOSA-N. The full InChI is InChI=1S/C29H41N5.2ClH/c1-7-26-31-27-22(2)20-23(3)30-28(27)34(26)21-25-13-11-24(12-14-25)10-8-9-15-32-16-18-33(19-17-32)29(4,5)6;;/h8,10-14,20H,7,9,15-19,21H2,1-6H3;2*1H/b10-8+;;.

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

3-[[4-[(E)-4-(4-tert-butylpiperazin-1-yl)but-1-enyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride has a molecular weight of 532.60 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(E)-4-(4-tert-butylpiperazin-1-yl)but-1-enyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine;dihydrochloride is sourced from PubChem (CID 69003198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).