[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

C24H19N3O5 — CID 23887674

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4ccc5c(c4)OCO5)cc3[nH]2)cc1
InChIInChI=1S/C24H19N3O5/c1-14-2-4-15(5-3-14)23-26-18-8-6-16(10-19(18)27-23)24(29)30-12-22(28)25-17-7-9-20-21(11-17)32-13-31-20/h2-11H,12-13H2,1H3,(H,25,28)(H,26,27)
InChIKeyQYYYICJLHXQVNF-UHFFFAOYSA-N
MW429.43 g/mol
LogP4.06
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23887674) 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-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID23887674
Molecular FormulaC24H19N3O5
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4ccc5c(c4)OCO5)cc3[nH]2)cc1
InChIInChI=1S/C24H19N3O5/c1-14-2-4-15(5-3-14)23-26-18-8-6-16(10-19(18)27-23)24(29)30-12-22(28)25-17-7-9-20-21(11-17)32-13-31-20/h2-11H,12-13H2,1H3,(H,25,28)(H,26,27)
InChIKeyQYYYICJLHXQVNF-UHFFFAOYSA-N
XLogP4.06
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23831563
[2-(4-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744300
[2-(4-acetamidoanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23802651
[2-oxo-2-(pyridin-4-ylamino)ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744366
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23831481
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7695925
[2-(3-methoxyanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23859790
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23943644
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23915823
[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23831506

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (CID 23887674) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is Cc1ccc(-c2nc3ccc(C(=O)OCC(=O)Nc4ccc5c(c4)OCO5)cc3[nH]2)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is QYYYICJLHXQVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5/c1-14-2-4-15(5-3-14)23-26-18-8-6-16(10-19(18)27-23)24(29)30-12-22(28)25-17-7-9-20-21(11-17)32-13-31-20/h2-11H,12-13H2,1H3,(H,25,28)(H,26,27).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 429.43 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23887674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).