[2-(2-methoxyanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

C24H21N3O4 — CID 3651522

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCOc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1
InChIInChI=1S/C24H21N3O4/c1-16-25-20-14-17(12-13-21(20)27(16)18-8-4-3-5-9-18)24(29)31-15-23(28)26-19-10-6-7-11-22(19)30-2/h3-14H,15H2,1-2H3,(H,26,28)
InChIKeyNJBFYOFRRRGHAV-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.14
Rot. Bonds6

About [2-(2-methoxyanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate

[2-(2-methoxyanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (PubChem CID 3651522) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
PubChem CID3651522
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
SMILESCOc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1
InChIInChI=1S/C24H21N3O4/c1-16-25-20-14-17(12-13-21(20)27(16)18-8-4-3-5-9-18)24(29)31-15-23(28)26-19-10-6-7-11-22(19)30-2/h3-14H,15H2,1-2H3,(H,26,28)
InChIKeyNJBFYOFRRRGHAV-UHFFFAOYSA-N
XLogP4.14
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate (CID 3651522) is [2-(2-methoxyanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is COc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
The InChIKey is NJBFYOFRRRGHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-16-25-20-14-17(12-13-21(20)27(16)18-8-4-3-5-9-18)24(29)31-15-23(28)26-19-10-6-7-11-22(19)30-2/h3-14H,15H2,1-2H3,(H,26,28).
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate?
[2-(2-methoxyanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate is sourced from PubChem (CID 3651522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).