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

C20H20ClN3O3 — CID 10937901

IUPAC3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1
InChIInChI=1S/C20H20ClN3O3/c21-15-10-19-18(26-12-27-19)9-13(15)11-23-7-5-14(6-8-23)24-17-4-2-1-3-16(17)22-20(24)25/h1-4,9-10,14H,5-8,11-12H2,(H,22,25)
InChIKeyQETCNYZNLBVXLI-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.55
Rot. Bonds3

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

3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 10937901) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID10937901
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1
InChIInChI=1S/C20H20ClN3O3/c21-15-10-19-18(26-12-27-19)9-13(15)11-23-7-5-14(6-8-23)24-17-4-2-1-3-16(17)22-20(24)25/h1-4,9-10,14H,5-8,11-12H2,(H,22,25)
InChIKeyQETCNYZNLBVXLI-UHFFFAOYSA-N
XLogP3.55
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[8-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-4-oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-3-yl]-N-methyl-acetamide
CID 10004950
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide
CID 675027
4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidine-1-carboxylic acid 6-chloro-benzo[1,3]dioxol-5-ylmethyl ester
CID 11059058
3-[(2H-1,3-Benzodioxol-5-YL)methyl]-3-(1-benzylpiperidin-4-YL)-1-(3-chloro-4-fluorophenyl)urea
CID 16020894
Piperidine-1,4-dicarboxylic acid 4-[(benzo[1,3]dioxol-5-ylmethyl)-amide] 1-[(4-chloro-phenyl)-amide]
CID 649589
1-[1-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-piperidin-4-yl]-1,4-dihydro-quinoxaline-2,3-dione
CID 10905740
(6-Chloro-1,3-benzodioxol-5-yl)methyl 3-[2-(methylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 10918307
1-[1-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-piperidin-4-yl]-6-methyl-1,3-dihydro-benzoimidazol-2-one
CID 10949380
(6-chloro-1,3-benzodioxol-5-yl)methyl N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]carbamate
CID 11003971
1-{3-[(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-amino]-propyl}-1,3-dihydro-benzoimidazol-2-one
CID 11035765
1-[1-(2-Chloro-4-methoxy-benzyl)-piperidin-4-yl]-1,3-dihydro-benzoimidazol-2-one
CID 11046929
(6-chloro-1,3-benzodioxol-5-yl)methyl 4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 11059305

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 10937901) is 3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1.
What is the InChIKey of 3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is QETCNYZNLBVXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c21-15-10-19-18(26-12-27-19)9-13(15)11-23-7-5-14(6-8-23)24-17-4-2-1-3-16(17)22-20(24)25/h1-4,9-10,14H,5-8,11-12H2,(H,22,25).
What are the key properties of 3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 385.85 g/mol, XLogP of 3.55, 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]-1H-benzimidazol-2-one is sourced from PubChem (CID 10937901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).