1-[(4-bromophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;dihydrochloride

C19H22BrCl2N3 — CID 90665000

IUPAC1-[(4-bromophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;dihydrochloride
SMILESBrc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1.Cl.Cl
InChIInChI=1S/C19H20BrN3.2ClH/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;;/h1-2,5-10H,3-4,11-14H2;2*1H
InChIKeyNTRWACVOHRBGSG-UHFFFAOYSA-N
MW443.22 g/mol
LogP5.29
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;dihydrochloride

1-[(4-bromophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;dihydrochloride (PubChem CID 90665000) has the molecular formula C19H22BrCl2N3 and a molecular weight of 443.22 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;dihydrochloride.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;dihydrochloride
PubChem CID90665000
Molecular FormulaC19H22BrCl2N3
Molecular Weight443.22 g/mol
Exact Mass441.04
IUPAC Name1-[(4-bromophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;dihydrochloride
SMILESBrc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1.Cl.Cl
InChIInChI=1S/C19H20BrN3.2ClH/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;;/h1-2,5-10H,3-4,11-14H2;2*1H
InChIKeyNTRWACVOHRBGSG-UHFFFAOYSA-N
XLogP5.29
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.22
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;dihydrochloride?
The IUPAC name of 1-[(4-bromophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;dihydrochloride (CID 90665000) is 1-[(4-bromophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;dihydrochloride.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;dihydrochloride?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;dihydrochloride is Brc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1.Cl.Cl.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;dihydrochloride?
The InChIKey is NTRWACVOHRBGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3.2ClH/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;;/h1-2,5-10H,3-4,11-14H2;2*1H.
What are the key properties of 1-[(4-bromophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;dihydrochloride?
1-[(4-bromophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;dihydrochloride has a molecular weight of 443.22 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;dihydrochloride is sourced from PubChem (CID 90665000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).