1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide

C24H24Br2N2O2 — CID 174972626

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide
SMILESBr.Cc1cc2c(cc1C)N(Cc1ccc3c(c1)OCO3)CN2Cc1ccc(Br)cc1
InChIInChI=1S/C24H23BrN2O2.BrH/c1-16-9-21-22(10-17(16)2)27(13-19-5-8-23-24(11-19)29-15-28-23)14-26(21)12-18-3-6-20(25)7-4-18;/h3-11H,12-15H2,1-2H3;1H
InChIKeyZLIFNLLKYWTTLB-UHFFFAOYSA-N
MW532.28 g/mol
LogP6.36
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide

1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide (PubChem CID 174972626) has the molecular formula C24H24Br2N2O2 and a molecular weight of 532.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide
PubChem CID174972626
Molecular FormulaC24H24Br2N2O2
Molecular Weight532.28 g/mol
Exact Mass530.02
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide
SMILESBr.Cc1cc2c(cc1C)N(Cc1ccc3c(c1)OCO3)CN2Cc1ccc(Br)cc1
InChIInChI=1S/C24H23BrN2O2.BrH/c1-16-9-21-22(10-17(16)2)27(13-19-5-8-23-24(11-19)29-15-28-23)14-26(21)12-18-3-6-20(25)7-4-18;/h3-11H,12-15H2,1-2H3;1H
InChIKeyZLIFNLLKYWTTLB-UHFFFAOYSA-N
XLogP6.36
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.28
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide
CID 174972570
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole
CID 45097499
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-bromophenyl)sulfanylethanone
CID 5160247
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438
1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide
CID 141132278
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-bromophenyl)-5-methylpyrazol-4-yl]methanone
CID 31939445
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
CID 95917617
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 3962047
(5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione
CID 2053491

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide (CID 174972626) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide is Br.Cc1cc2c(cc1C)N(Cc1ccc3c(c1)OCO3)CN2Cc1ccc(Br)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide?
The InChIKey is ZLIFNLLKYWTTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O2.BrH/c1-16-9-21-22(10-17(16)2)27(13-19-5-8-23-24(11-19)29-15-28-23)14-26(21)12-18-3-6-20(25)7-4-18;/h3-11H,12-15H2,1-2H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide has a molecular weight of 532.28 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-bromophenyl)methyl]-5,6-dimethyl-2H-benzimidazole;hydrobromide is sourced from PubChem (CID 174972626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).