2-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]-1-[(4-bromophenyl)methyl]benzimidazole

C28H29BrN4O2 — CID 10311719

IUPAC2-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]-1-[(4-bromophenyl)methyl]benzimidazole
SMILESBrc1ccc(Cn2c(CN3CCCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccc32)cc1
InChIInChI=1S/C28H29BrN4O2/c29-23-9-6-21(7-10-23)18-33-25-5-2-1-4-24(25)30-28(33)19-32-13-3-12-31(14-15-32)17-22-8-11-26-27(16-22)35-20-34-26/h1-2,4-11,16H,3,12-15,17-20H2
InChIKeyMFQKYHNCKKKQGE-UHFFFAOYSA-N
MW533.47 g/mol
LogP5.28
Rot. Bonds6

About 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]-1-[(4-bromophenyl)methyl]benzimidazole

2-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]-1-[(4-bromophenyl)methyl]benzimidazole (PubChem CID 10311719) has the molecular formula C28H29BrN4O2 and a molecular weight of 533.47 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]-1-[(4-bromophenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]-1-[(4-bromophenyl)methyl]benzimidazole
PubChem CID10311719
Molecular FormulaC28H29BrN4O2
Molecular Weight533.47 g/mol
Exact Mass532.15
IUPAC Name2-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]-1-[(4-bromophenyl)methyl]benzimidazole
SMILESBrc1ccc(Cn2c(CN3CCCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccc32)cc1
InChIInChI=1S/C28H29BrN4O2/c29-23-9-6-21(7-10-23)18-33-25-5-2-1-4-24(25)30-28(33)19-32-13-3-12-31(14-15-32)17-22-8-11-26-27(16-22)35-20-34-26/h1-2,4-11,16H,3,12-15,17-20H2
InChIKeyMFQKYHNCKKKQGE-UHFFFAOYSA-N
XLogP5.28
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.47
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]-1-[(4-bromophenyl)methyl]benzimidazole with MolForge

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Related Compounds

1-benzyl-2-(piperidin-1-ylmethyl)benzimidazole
CID 2986295
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydroiodide
CID 134350366
2-[[4-[(5-bromo-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-1-[(4-phenylmethoxyphenyl)methyl]benzimidazole
CID 10290063
1-[(3-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90665116
1-[(4-tert-butylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 18884998
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazole
CID 8023046
2-(azepan-1-ylmethyl)-1-[(4-propan-2-ylphenyl)methyl]benzimidazole
CID 18885373
2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 18885363
1-benzyl-2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]benzimidazole
CID 58780374
1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole
CID 139721542
4-[(1-benzylbenzimidazol-2-yl)methyl]piperazine-1-carbaldehyde
CID 90040131

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]-1-[(4-bromophenyl)methyl]benzimidazole?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]-1-[(4-bromophenyl)methyl]benzimidazole (CID 10311719) is 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]-1-[(4-bromophenyl)methyl]benzimidazole.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]-1-[(4-bromophenyl)methyl]benzimidazole?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]-1-[(4-bromophenyl)methyl]benzimidazole is Brc1ccc(Cn2c(CN3CCCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccc32)cc1.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]-1-[(4-bromophenyl)methyl]benzimidazole?
The InChIKey is MFQKYHNCKKKQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O2/c29-23-9-6-21(7-10-23)18-33-25-5-2-1-4-24(25)30-28(33)19-32-13-3-12-31(14-15-32)17-22-8-11-26-27(16-22)35-20-34-26/h1-2,4-11,16H,3,12-15,17-20H2.
What are the key properties of 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]-1-[(4-bromophenyl)methyl]benzimidazole?
2-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]-1-[(4-bromophenyl)methyl]benzimidazole has a molecular weight of 533.47 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]-1-[(4-bromophenyl)methyl]benzimidazole is sourced from PubChem (CID 10311719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).