[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate

C19H19N3O5 — CID 23802912

IUPAC[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc3nc[nH]c3c2)c(OC)c1
InChIInChI=1S/C19H19N3O5/c1-11(18(23)22-15-7-5-13(25-2)9-17(15)26-3)27-19(24)12-4-6-14-16(8-12)21-10-20-14/h4-11H,1-3H3,(H,20,21)(H,22,23)
InChIKeyXFAUZFOZLZBZTA-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.76
Rot. Bonds6

About [1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate

[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate (PubChem CID 23802912) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is [1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
PubChem CID23802912
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc3nc[nH]c3c2)c(OC)c1
InChIInChI=1S/C19H19N3O5/c1-11(18(23)22-15-7-5-13(25-2)9-17(15)26-3)27-19(24)12-4-6-14-16(8-12)21-10-20-14/h4-11H,1-3H3,(H,20,21)(H,22,23)
InChIKeyXFAUZFOZLZBZTA-UHFFFAOYSA-N
XLogP2.76
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23943852
[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23943851
[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23860103
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 46790872
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7995141
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 2629772
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2633854
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23887966
[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 25038089
[1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23943969
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 42986873

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate?
The IUPAC name of [1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate (CID 23802912) is [1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate?
The canonical SMILES for [1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate is COc1ccc(NC(=O)C(C)OC(=O)c2ccc3nc[nH]c3c2)c(OC)c1.
What is the InChIKey of [1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate?
The InChIKey is XFAUZFOZLZBZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-11(18(23)22-15-7-5-13(25-2)9-17(15)26-3)27-19(24)12-4-6-14-16(8-12)21-10-20-14/h4-11H,1-3H3,(H,20,21)(H,22,23).
What are the key properties of [1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate?
[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23802912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).