(6-chloro-1,3-benzodioxol-5-yl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

C21H20ClN3O5 — CID 11059058

IUPAC(6-chloro-1,3-benzodioxol-5-yl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESO=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C21H20ClN3O5/c22-15-10-19-18(29-12-30-19)9-13(15)11-28-21(27)24-7-5-14(6-8-24)25-17-4-2-1-3-16(17)23-20(25)26/h1-4,9-10,14H,5-8,11-12H2,(H,23,26)
InChIKeyHLZHNRNWOPIWCL-UHFFFAOYSA-N
MW429.86 g/mol
LogP3.69
Rot. Bonds3

About (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

(6-chloro-1,3-benzodioxol-5-yl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 11059058) has the molecular formula C21H20ClN3O5 and a molecular weight of 429.86 g/mol. Its IUPAC name is (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name(6-chloro-1,3-benzodioxol-5-yl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
PubChem CID11059058
Molecular FormulaC21H20ClN3O5
Molecular Weight429.86 g/mol
Exact Mass429.11
IUPAC Name(6-chloro-1,3-benzodioxol-5-yl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
SMILESO=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C21H20ClN3O5/c22-15-10-19-18(29-12-30-19)9-13(15)11-28-21(27)24-7-5-14(6-8-24)25-17-4-2-1-3-16(17)23-20(25)26/h1-4,9-10,14H,5-8,11-12H2,(H,23,26)
InChIKeyHLZHNRNWOPIWCL-UHFFFAOYSA-N
XLogP3.69
TPSA85.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 11059058) is (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
The InChIKey is HLZHNRNWOPIWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5/c22-15-10-19-18(29-12-30-19)9-13(15)11-28-21(27)24-7-5-14(6-8-24)25-17-4-2-1-3-16(17)23-20(25)26/h1-4,9-10,14H,5-8,11-12H2,(H,23,26).
What are the key properties of (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?
(6-chloro-1,3-benzodioxol-5-yl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 429.86 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1,3-benzodioxol-5-yl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 11059058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).