ethyl 4-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate

C20H21N3O3 — CID 1147047

IUPACethyl 4-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cnc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C20H21N3O3/c1-4-26-20(25)15-5-7-16(8-6-15)22-19(24)11-23-12-21-17-9-13(2)14(3)10-18(17)23/h5-10,12H,4,11H2,1-3H3,(H,22,24)
InChIKeyLDUSQOLOWBFELC-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.47
Rot. Bonds5

About ethyl 4-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate

ethyl 4-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate (PubChem CID 1147047) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is ethyl 4-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate
PubChem CID1147047
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Nameethyl 4-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cnc3cc(C)c(C)cc32)cc1
InChIInChI=1S/C20H21N3O3/c1-4-26-20(25)15-5-7-16(8-6-15)22-19(24)11-23-12-21-17-9-13(2)14(3)10-18(17)23/h5-10,12H,4,11H2,1-3H3,(H,22,24)
InChIKeyLDUSQOLOWBFELC-UHFFFAOYSA-N
XLogP3.47
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-carbamothioylphenyl)-2-(5,6-dimethylbenzimidazol-1-yl)acetamide
CID 39147973
2-(5,6-dimethylbenzimidazol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 729287
2-(5,6-dimethylbenzimidazol-1-yl)-N-(3-methylphenyl)acetamide
CID 17028500
N-(3-carbamothioylphenyl)-2-(5,6-dimethylbenzimidazol-1-yl)acetamide
CID 39147975
ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
CID 4850916
2-(5,6-difluorobenzimidazol-1-yl)-N-(4-ethylphenyl)acetamide
CID 31788561
ethyl 4-[3-(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)propanoylamino]benzoate
CID 46324529
ethyl 4-[3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanoylamino]benzoate
CID 53064133
ethyl 4-[[2-(5-methoxyindol-1-yl)acetyl]amino]benzoate
CID 29127327
ethyl 4-[[2-[1-(2-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
CID 16802749
ethyl 4-[[2-[1-(2-hydroxyethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
CID 7422890
N-(2,6-dibromo-4-methylphenyl)-2-(5,6-dimethylbenzimidazol-1-yl)acetamide
CID 26058601

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate (CID 1147047) is ethyl 4-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2cnc3cc(C)c(C)cc32)cc1.
What is the InChIKey of ethyl 4-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate?
The InChIKey is LDUSQOLOWBFELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-4-26-20(25)15-5-7-16(8-6-15)22-19(24)11-23-12-21-17-9-13(2)14(3)10-18(17)23/h5-10,12H,4,11H2,1-3H3,(H,22,24).
What are the key properties of ethyl 4-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate has a molecular weight of 351.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 1147047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).