5-methyl-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazol-2-one;hydrochloride

C17H24ClN3O2 — CID 69173233

IUPAC5-methyl-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazol-2-one;hydrochloride
SMILESCc1ccc2[nH]c(=O)n(C3CCN(C4CCOCC4)C3)c2c1.Cl
InChIInChI=1S/C17H23N3O2.ClH/c1-12-2-3-15-16(10-12)20(17(21)18-15)14-4-7-19(11-14)13-5-8-22-9-6-13;/h2-3,10,13-14H,4-9,11H2,1H3,(H,18,21);1H
InChIKeyGUDHIQRCTIXRJF-UHFFFAOYSA-N
MW337.85 g/mol
LogP2.49
Rot. Bonds2

About 5-methyl-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazol-2-one;hydrochloride

5-methyl-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazol-2-one;hydrochloride (PubChem CID 69173233) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 5-methyl-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name5-methyl-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazol-2-one;hydrochloride
PubChem CID69173233
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Name5-methyl-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazol-2-one;hydrochloride
SMILESCc1ccc2[nH]c(=O)n(C3CCN(C4CCOCC4)C3)c2c1.Cl
InChIInChI=1S/C17H23N3O2.ClH/c1-12-2-3-15-16(10-12)20(17(21)18-15)14-4-7-19(11-14)13-5-8-22-9-6-13;/h2-3,10,13-14H,4-9,11H2,1H3,(H,18,21);1H
InChIKeyGUDHIQRCTIXRJF-UHFFFAOYSA-N
XLogP2.49
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazol-2-one;hydrochloride?
The IUPAC name of 5-methyl-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazol-2-one;hydrochloride (CID 69173233) is 5-methyl-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazol-2-one;hydrochloride.
What is the SMILES notation for 5-methyl-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazol-2-one;hydrochloride?
The canonical SMILES for 5-methyl-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazol-2-one;hydrochloride is Cc1ccc2[nH]c(=O)n(C3CCN(C4CCOCC4)C3)c2c1.Cl.
What is the InChIKey of 5-methyl-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazol-2-one;hydrochloride?
The InChIKey is GUDHIQRCTIXRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2.ClH/c1-12-2-3-15-16(10-12)20(17(21)18-15)14-4-7-19(11-14)13-5-8-22-9-6-13;/h2-3,10,13-14H,4-9,11H2,1H3,(H,18,21);1H.
What are the key properties of 5-methyl-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazol-2-one;hydrochloride?
5-methyl-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazol-2-one;hydrochloride has a molecular weight of 337.85 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazol-2-one;hydrochloride is sourced from PubChem (CID 69173233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).