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

C19H19N3O3 — CID 23943852

IUPAC[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
SMILESCc1cc(C)cc(NC(=O)C(C)OC(=O)c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C19H19N3O3/c1-11-6-12(2)8-15(7-11)22-18(23)13(3)25-19(24)14-4-5-16-17(9-14)21-10-20-16/h4-10,13H,1-3H3,(H,20,21)(H,22,23)
InChIKeyWQDQDYBXKZPMHU-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.36
Rot. Bonds4

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

[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate (PubChem CID 23943852) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is [1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
PubChem CID23943852
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
SMILESCc1cc(C)cc(NC(=O)C(C)OC(=O)c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C19H19N3O3/c1-11-6-12(2)8-15(7-11)22-18(23)13(3)25-19(24)14-4-5-16-17(9-14)21-10-20-16/h4-10,13H,1-3H3,(H,20,21)(H,22,23)
InChIKeyWQDQDYBXKZPMHU-UHFFFAOYSA-N
XLogP3.36
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[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-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 25038089
[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23802912
(3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate
CID 18847497
[1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23943969
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23887967
(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate
CID 3287449
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23745074
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562778
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-iodobenzoate
CID 8011091

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate?
The IUPAC name of [1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate (CID 23943852) is [1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate?
The canonical SMILES for [1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate is Cc1cc(C)cc(NC(=O)C(C)OC(=O)c2ccc3nc[nH]c3c2)c1.
What is the InChIKey of [1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate?
The InChIKey is WQDQDYBXKZPMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-11-6-12(2)8-15(7-11)22-18(23)13(3)25-19(24)14-4-5-16-17(9-14)21-10-20-16/h4-10,13H,1-3H3,(H,20,21)(H,22,23).
What are the key properties of [1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate?
[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23943852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).