methyl 6-[[1-(1H-benzimidazol-2-yl)piperidine-4-carbonyl]amino]-1,3-benzodioxole-5-carboxylate

C22H22N4O5 — CID 20882818

IUPACmethyl 6-[[1-(1H-benzimidazol-2-yl)piperidine-4-carbonyl]amino]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1NC(=O)C1CCN(c3nc4ccccc4[nH]3)CC1)OCO2
InChIInChI=1S/C22H22N4O5/c1-29-21(28)14-10-18-19(31-12-30-18)11-17(14)23-20(27)13-6-8-26(9-7-13)22-24-15-4-2-3-5-16(15)25-22/h2-5,10-11,13H,6-9,12H2,1H3,(H,23,27)(H,24,25)
InChIKeyQHWHBTXHRCIQKJ-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.93
Rot. Bonds4

About methyl 6-[[1-(1H-benzimidazol-2-yl)piperidine-4-carbonyl]amino]-1,3-benzodioxole-5-carboxylate

methyl 6-[[1-(1H-benzimidazol-2-yl)piperidine-4-carbonyl]amino]-1,3-benzodioxole-5-carboxylate (PubChem CID 20882818) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is methyl 6-[[1-(1H-benzimidazol-2-yl)piperidine-4-carbonyl]amino]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[1-(1H-benzimidazol-2-yl)piperidine-4-carbonyl]amino]-1,3-benzodioxole-5-carboxylate
PubChem CID20882818
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Namemethyl 6-[[1-(1H-benzimidazol-2-yl)piperidine-4-carbonyl]amino]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1NC(=O)C1CCN(c3nc4ccccc4[nH]3)CC1)OCO2
InChIInChI=1S/C22H22N4O5/c1-29-21(28)14-10-18-19(31-12-30-18)11-17(14)23-20(27)13-6-8-26(9-7-13)22-24-15-4-2-3-5-16(15)25-22/h2-5,10-11,13H,6-9,12H2,1H3,(H,23,27)(H,24,25)
InChIKeyQHWHBTXHRCIQKJ-UHFFFAOYSA-N
XLogP2.93
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[1-(1H-benzimidazol-2-yl)piperidine-4-carbonyl]amino]-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

1-(1H-benzimidazol-2-yl)-N-(2,4-difluorophenyl)piperidine-4-carboxamide
CID 122176153
N-(1,3-benzodioxol-5-yl)-1-(4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide
CID 167838729
1-(1H-benzimidazol-2-yl)-N-(4-methylcyclohexyl)piperidine-4-carboxamide
CID 20882807
1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122091475
1-(1H-benzimidazol-2-yl)-N-(2-bromo-4,6-difluorophenyl)piperidine-4-carboxamide
CID 20882817
1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid
CID 120963990
1-(1H-benzimidazol-2-yl)-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 46359196
1-(1H-benzimidazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 4130439
1-(1H-benzimidazol-2-yl)-N-[2-[bis(2-methylpropyl)amino]ethyl]piperidine-4-carboxamide
CID 122176159
1-(1H-benzimidazol-2-yl)-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 6620261
1-[2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide
CID 41282914
[1-(1H-benzimidazol-2-yl)piperidin-4-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 20882839

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-(1H-benzimidazol-2-yl)piperidine-4-carbonyl]amino]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 6-[[1-(1H-benzimidazol-2-yl)piperidine-4-carbonyl]amino]-1,3-benzodioxole-5-carboxylate (CID 20882818) is methyl 6-[[1-(1H-benzimidazol-2-yl)piperidine-4-carbonyl]amino]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 6-[[1-(1H-benzimidazol-2-yl)piperidine-4-carbonyl]amino]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 6-[[1-(1H-benzimidazol-2-yl)piperidine-4-carbonyl]amino]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc2c(cc1NC(=O)C1CCN(c3nc4ccccc4[nH]3)CC1)OCO2.
What is the InChIKey of methyl 6-[[1-(1H-benzimidazol-2-yl)piperidine-4-carbonyl]amino]-1,3-benzodioxole-5-carboxylate?
The InChIKey is QHWHBTXHRCIQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-29-21(28)14-10-18-19(31-12-30-18)11-17(14)23-20(27)13-6-8-26(9-7-13)22-24-15-4-2-3-5-16(15)25-22/h2-5,10-11,13H,6-9,12H2,1H3,(H,23,27)(H,24,25).
What are the key properties of methyl 6-[[1-(1H-benzimidazol-2-yl)piperidine-4-carbonyl]amino]-1,3-benzodioxole-5-carboxylate?
methyl 6-[[1-(1H-benzimidazol-2-yl)piperidine-4-carbonyl]amino]-1,3-benzodioxole-5-carboxylate has a molecular weight of 422.44 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-(1H-benzimidazol-2-yl)piperidine-4-carbonyl]amino]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 20882818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).