2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

C29H32N6O — CID 166963203

IUPAC2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCCCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1
InChIInChI=1S/C29H32N6O/c1-3-4-16-36-23-7-5-6-20(17-23)28-30-24-10-8-21(18-26(24)32-28)29-31-25-11-9-22(19-27(25)33-29)35-14-12-34(2)13-15-35/h5-11,17-19H,3-4,12-16H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyYRCOXPYSPIPOIY-UHFFFAOYSA-N
MW480.62 g/mol
LogP5.70
Rot. Bonds7

About 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole (PubChem CID 166963203) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
PubChem CID166963203
Molecular FormulaC29H32N6O
Molecular Weight480.62 g/mol
Exact Mass480.26
IUPAC Name2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCCCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1
InChIInChI=1S/C29H32N6O/c1-3-4-16-36-23-7-5-6-20(17-23)28-30-24-10-8-21(18-26(24)32-28)29-31-25-11-9-22(19-27(25)33-29)35-14-12-34(2)13-15-35/h5-11,17-19H,3-4,12-16H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyYRCOXPYSPIPOIY-UHFFFAOYSA-N
XLogP5.70
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The IUPAC name of 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole (CID 166963203) is 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole is CCCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1.
What is the InChIKey of 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The InChIKey is YRCOXPYSPIPOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c1-3-4-16-36-23-7-5-6-20(17-23)28-30-24-10-8-21(18-26(24)32-28)29-31-25-11-9-22(19-27(25)33-29)35-14-12-34(2)13-15-35/h5-11,17-19H,3-4,12-16H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole has a molecular weight of 480.62 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole is sourced from PubChem (CID 166963203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).