1-(1H-benzimidazol-2-ylmethyl)-2-[3-[1-[[2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]butyl]benzimidazole

C41H42ClN9 — CID 142185577

IUPAC1-(1H-benzimidazol-2-ylmethyl)-2-[3-[1-[[2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]butyl]benzimidazole
SMILESCC(CCc1nc2ccccc2n1Cc1nc2ccccc2[nH]1)C1CCN(Cc2ccc3nc(Cn4c(CCl)nc5ccccc54)[nH]c3c2)CC1
InChIInChI=1S/C41H42ClN9/c1-27(14-17-40-47-33-10-4-6-12-36(33)50(40)25-38-43-30-8-2-3-9-31(30)44-38)29-18-20-49(21-19-29)24-28-15-16-32-35(22-28)46-39(45-32)26-51-37-13-7-5-11-34(37)48-41(51)23-42/h2-13,15-16,22,27,29H,14,17-21,23-26H2,1H3,(H,43,44)(H,45,46)
InChIKeyPPPPWIXNOHSNNV-UHFFFAOYSA-N
MW696.30 g/mol
LogP8.45
Rot. Bonds11

About 1-(1H-benzimidazol-2-ylmethyl)-2-[3-[1-[[2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]butyl]benzimidazole

1-(1H-benzimidazol-2-ylmethyl)-2-[3-[1-[[2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]butyl]benzimidazole (PubChem CID 142185577) has the molecular formula C41H42ClN9 and a molecular weight of 696.30 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-ylmethyl)-2-[3-[1-[[2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]butyl]benzimidazole.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-ylmethyl)-2-[3-[1-[[2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]butyl]benzimidazole
PubChem CID142185577
Molecular FormulaC41H42ClN9
Molecular Weight696.30 g/mol
Exact Mass695.33
IUPAC Name1-(1H-benzimidazol-2-ylmethyl)-2-[3-[1-[[2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]butyl]benzimidazole
SMILESCC(CCc1nc2ccccc2n1Cc1nc2ccccc2[nH]1)C1CCN(Cc2ccc3nc(Cn4c(CCl)nc5ccccc54)[nH]c3c2)CC1
InChIInChI=1S/C41H42ClN9/c1-27(14-17-40-47-33-10-4-6-12-36(33)50(40)25-38-43-30-8-2-3-9-31(30)44-38)29-18-20-49(21-19-29)24-28-15-16-32-35(22-28)46-39(45-32)26-51-37-13-7-5-11-34(37)48-41(51)23-42/h2-13,15-16,22,27,29H,14,17-21,23-26H2,1H3,(H,43,44)(H,45,46)
InChIKeyPPPPWIXNOHSNNV-UHFFFAOYSA-N
XLogP8.45
TPSA96.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.30
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-benzimidazol-2-ylmethyl)-2-(methoxymethyl)benzimidazole
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CID 93242524
[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl 1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidine-3-carboxylate
CID 10168432
N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
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2-[(4-benzylpiperidin-1-yl)methyl]-1H-benzimidazole;methane
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1-(1H-benzimidazol-2-ylmethyl)-4-methylpiperidin-3-ol
CID 104926835
2-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1-methylbenzimidazole
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2-[(4-benzylpiperazin-1-yl)methyl]-6-chloro-1H-benzimidazole
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2-(1H-benzimidazol-2-yl)-2-(1-benzylpiperidin-4-yl)ethanamine
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1-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
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2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1H-benzimidazole
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CID 142101817

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-ylmethyl)-2-[3-[1-[[2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]butyl]benzimidazole?
The IUPAC name of 1-(1H-benzimidazol-2-ylmethyl)-2-[3-[1-[[2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]butyl]benzimidazole (CID 142185577) is 1-(1H-benzimidazol-2-ylmethyl)-2-[3-[1-[[2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]butyl]benzimidazole.
What is the SMILES notation for 1-(1H-benzimidazol-2-ylmethyl)-2-[3-[1-[[2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]butyl]benzimidazole?
The canonical SMILES for 1-(1H-benzimidazol-2-ylmethyl)-2-[3-[1-[[2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]butyl]benzimidazole is CC(CCc1nc2ccccc2n1Cc1nc2ccccc2[nH]1)C1CCN(Cc2ccc3nc(Cn4c(CCl)nc5ccccc54)[nH]c3c2)CC1.
What is the InChIKey of 1-(1H-benzimidazol-2-ylmethyl)-2-[3-[1-[[2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]butyl]benzimidazole?
The InChIKey is PPPPWIXNOHSNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42ClN9/c1-27(14-17-40-47-33-10-4-6-12-36(33)50(40)25-38-43-30-8-2-3-9-31(30)44-38)29-18-20-49(21-19-29)24-28-15-16-32-35(22-28)46-39(45-32)26-51-37-13-7-5-11-34(37)48-41(51)23-42/h2-13,15-16,22,27,29H,14,17-21,23-26H2,1H3,(H,43,44)(H,45,46).
What are the key properties of 1-(1H-benzimidazol-2-ylmethyl)-2-[3-[1-[[2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]butyl]benzimidazole?
1-(1H-benzimidazol-2-ylmethyl)-2-[3-[1-[[2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]butyl]benzimidazole has a molecular weight of 696.30 g/mol, XLogP of 8.45, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-ylmethyl)-2-[3-[1-[[2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]butyl]benzimidazole is sourced from PubChem (CID 142185577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).