3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one

C21H22ClN3O3 — CID 10949380

IUPAC3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one
SMILESCc1ccc2[nH]c(=O)n(C3CCN(Cc4cc5c(cc4Cl)OCO5)CC3)c2c1
InChIInChI=1S/C21H22ClN3O3/c1-13-2-3-17-18(8-13)25(21(26)23-17)15-4-6-24(7-5-15)11-14-9-19-20(10-16(14)22)28-12-27-19/h2-3,8-10,15H,4-7,11-12H2,1H3,(H,23,26)
InChIKeyPAJSQNJPMJTKTN-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.86
Rot. Bonds3

About 3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one

3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one (PubChem CID 10949380) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one
PubChem CID10949380
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one
SMILESCc1ccc2[nH]c(=O)n(C3CCN(Cc4cc5c(cc4Cl)OCO5)CC3)c2c1
InChIInChI=1S/C21H22ClN3O3/c1-13-2-3-17-18(8-13)25(21(26)23-17)15-4-6-24(7-5-15)11-14-9-19-20(10-16(14)22)28-12-27-19/h2-3,8-10,15H,4-7,11-12H2,1H3,(H,23,26)
InChIKeyPAJSQNJPMJTKTN-UHFFFAOYSA-N
XLogP3.86
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one (CID 10949380) is 3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one is Cc1ccc2[nH]c(=O)n(C3CCN(Cc4cc5c(cc4Cl)OCO5)CC3)c2c1.
What is the InChIKey of 3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one?
The InChIKey is PAJSQNJPMJTKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-13-2-3-17-18(8-13)25(21(26)23-17)15-4-6-24(7-5-15)11-14-9-19-20(10-16(14)22)28-12-27-19/h2-3,8-10,15H,4-7,11-12H2,1H3,(H,23,26).
What are the key properties of 3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one?
3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one has a molecular weight of 399.88 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 10949380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).