6-(4-butylpiperazin-1-yl)-2-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole

C31H36N6O3 — CID 163409283

IUPAC6-(4-butylpiperazin-1-yl)-2-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESCCCCN1CCN(c2ccc3nc(-c4ccc5nc(-c6cc(OC)c(OC)c(OC)c6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C31H36N6O3/c1-5-6-11-36-12-14-37(15-13-36)22-8-10-24-26(19-22)35-30(32-24)20-7-9-23-25(16-20)34-31(33-23)21-17-27(38-2)29(40-4)28(18-21)39-3/h7-10,16-19H,5-6,11-15H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyMRTXOSZMSOFAHJ-UHFFFAOYSA-N
MW540.67 g/mol
LogP5.72
Rot. Bonds9

About 6-(4-butylpiperazin-1-yl)-2-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole

6-(4-butylpiperazin-1-yl)-2-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole (PubChem CID 163409283) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is 6-(4-butylpiperazin-1-yl)-2-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-(4-butylpiperazin-1-yl)-2-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
PubChem CID163409283
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC Name6-(4-butylpiperazin-1-yl)-2-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESCCCCN1CCN(c2ccc3nc(-c4ccc5nc(-c6cc(OC)c(OC)c(OC)c6)[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C31H36N6O3/c1-5-6-11-36-12-14-37(15-13-36)22-8-10-24-26(19-22)35-30(32-24)20-7-9-23-25(16-20)34-31(33-23)21-17-27(38-2)29(40-4)28(18-21)39-3/h7-10,16-19H,5-6,11-15H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyMRTXOSZMSOFAHJ-UHFFFAOYSA-N
XLogP5.72
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dimethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 131704506
2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 166963203
2-[4-[2-[6-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazol-3-yl]-3H-benzimidazol-5-yl]piperazin-1-yl]ethanol
CID 118710798
9-methyl-3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]carbazole
CID 102218320
4-[6-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol
CID 136504253
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azane;2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 69083444
2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;tetrahydrate;trihydrochloride
CID 146675206
4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline
CID 163663064
6-methyl-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
CID 924719
5-[6-(azetidin-1-yl)-1H-benzimidazol-2-yl]-2-hydroxy-3-methoxybenzoic acid
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6-(4-methylpiperazin-1-yl)-2-[2-(4-prop-2-ynoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
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Frequently Asked Questions

What is the IUPAC name of 6-(4-butylpiperazin-1-yl)-2-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole?
The IUPAC name of 6-(4-butylpiperazin-1-yl)-2-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole (CID 163409283) is 6-(4-butylpiperazin-1-yl)-2-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 6-(4-butylpiperazin-1-yl)-2-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole?
The canonical SMILES for 6-(4-butylpiperazin-1-yl)-2-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole is CCCCN1CCN(c2ccc3nc(-c4ccc5nc(-c6cc(OC)c(OC)c(OC)c6)[nH]c5c4)[nH]c3c2)CC1.
What is the InChIKey of 6-(4-butylpiperazin-1-yl)-2-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole?
The InChIKey is MRTXOSZMSOFAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-5-6-11-36-12-14-37(15-13-36)22-8-10-24-26(19-22)35-30(32-24)20-7-9-23-25(16-20)34-31(33-23)21-17-27(38-2)29(40-4)28(18-21)39-3/h7-10,16-19H,5-6,11-15H2,1-4H3,(H,32,35)(H,33,34).
What are the key properties of 6-(4-butylpiperazin-1-yl)-2-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole?
6-(4-butylpiperazin-1-yl)-2-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole has a molecular weight of 540.67 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butylpiperazin-1-yl)-2-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 163409283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).