[1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride

C21H27Cl3N4 — CID 120773364

IUPAC[1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride
SMILESCC1(CN)CCN(Cc2nc3cc(Cl)ccc3n2Cc2ccccc2)C1.Cl.Cl
InChIInChI=1S/C21H25ClN4.2ClH/c1-21(14-23)9-10-25(15-21)13-20-24-18-11-17(22)7-8-19(18)26(20)12-16-5-3-2-4-6-16;;/h2-8,11H,9-10,12-15,23H2,1H3;2*1H
InChIKeyQUCAZQARNXPXCU-UHFFFAOYSA-N
MW441.83 g/mol
LogP4.75
Rot. Bonds5

About [1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride

[1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride (PubChem CID 120773364) has the molecular formula C21H27Cl3N4 and a molecular weight of 441.83 g/mol. Its IUPAC name is [1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride
PubChem CID120773364
Molecular FormulaC21H27Cl3N4
Molecular Weight441.83 g/mol
Exact Mass440.13
IUPAC Name[1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride
SMILESCC1(CN)CCN(Cc2nc3cc(Cl)ccc3n2Cc2ccccc2)C1.Cl.Cl
InChIInChI=1S/C21H25ClN4.2ClH/c1-21(14-23)9-10-25(15-21)13-20-24-18-11-17(22)7-8-19(18)26(20)12-16-5-3-2-4-6-16;;/h2-8,11H,9-10,12-15,23H2,1H3;2*1H
InChIKeyQUCAZQARNXPXCU-UHFFFAOYSA-N
XLogP4.75
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.83
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride?
The IUPAC name of [1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride (CID 120773364) is [1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride.
What is the SMILES notation for [1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride?
The canonical SMILES for [1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride is CC1(CN)CCN(Cc2nc3cc(Cl)ccc3n2Cc2ccccc2)C1.Cl.Cl.
What is the InChIKey of [1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride?
The InChIKey is QUCAZQARNXPXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4.2ClH/c1-21(14-23)9-10-25(15-21)13-20-24-18-11-17(22)7-8-19(18)26(20)12-16-5-3-2-4-6-16;;/h2-8,11H,9-10,12-15,23H2,1H3;2*1H.
What are the key properties of [1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride?
[1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride has a molecular weight of 441.83 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-benzyl-5-chlorobenzimidazol-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride is sourced from PubChem (CID 120773364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).