[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

C24H19N3O5 — CID 3952613

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)ccc2n1-c1ccccc1
InChIInChI=1S/C24H19N3O5/c1-15-25-19-11-16(7-9-20(19)27(15)18-5-3-2-4-6-18)24(29)30-13-23(28)26-17-8-10-21-22(12-17)32-14-31-21/h2-12H,13-14H2,1H3,(H,26,28)
InChIKeyJZRFQZRBLXCJNR-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.86
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (PubChem CID 3952613) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
PubChem CID3952613
Molecular FormulaC24H19N3O5
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCc1nc2cc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)ccc2n1-c1ccccc1
InChIInChI=1S/C24H19N3O5/c1-15-25-19-11-16(7-9-20(19)27(15)18-5-3-2-4-6-18)24(29)30-13-23(28)26-17-8-10-21-22(12-17)32-14-31-21/h2-12H,13-14H2,1H3,(H,26,28)
InChIKeyJZRFQZRBLXCJNR-UHFFFAOYSA-N
XLogP3.86
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 4800585
(2-benzamido-2-oxoethyl) 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 46786678
[2-oxo-2-(2-phenylanilino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 4001709
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 8002313
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 40672722
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-(diethylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043244
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7171281
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 4022244
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23887674
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 7043534

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (CID 3952613) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is Cc1nc2cc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)ccc2n1-c1ccccc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The InChIKey is JZRFQZRBLXCJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5/c1-15-25-19-11-16(7-9-20(19)27(15)18-5-3-2-4-6-18)24(29)30-13-23(28)26-17-8-10-21-22(12-17)32-14-31-21/h2-12H,13-14H2,1H3,(H,26,28).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate has a molecular weight of 429.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 3952613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).