ethyl 3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)benzimidazole-5-carboxylate

C20H23N3O3 — CID 118938358

IUPACethyl 3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CC(C)(C)C)n(C3=CC=C3)c2c1
InChIInChI=1S/C20H23N3O3/c1-5-26-18(25)13-9-10-15-16(11-13)23(14-7-6-8-14)19(21-15)22-17(24)12-20(2,3)4/h6-11H,5,12H2,1-4H3,(H,21,22,24)
InChIKeyVOQXHJIROWRXPN-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.00
Rot. Bonds5

About ethyl 3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)benzimidazole-5-carboxylate

ethyl 3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)benzimidazole-5-carboxylate (PubChem CID 118938358) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)benzimidazole-5-carboxylate
PubChem CID118938358
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Nameethyl 3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)CC(C)(C)C)n(C3=CC=C3)c2c1
InChIInChI=1S/C20H23N3O3/c1-5-26-18(25)13-9-10-15-16(11-13)23(14-7-6-8-14)19(21-15)22-17(24)12-20(2,3)4/h6-11H,5,12H2,1-4H3,(H,21,22,24)
InChIKeyVOQXHJIROWRXPN-UHFFFAOYSA-N
XLogP4.00
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(cyclobutadienyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 118938438
N-[6-cyano-1-(cyclobutadienyl)-5-methylbenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide
CID 118938260
N-[1-(cyclobutadienyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dicyclopropyl-3-hydroxypropanamide
CID 118938261
3,3-dimethyl-N-[6-methyl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-2-yl]butanamide
CID 118941508
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate
CID 43623852
ethyl 3-ethyl-2-methylbenzimidazole-5-carboxylate
CID 5297383
N-(1-cyclobutyl-6-methylbenzimidazol-2-yl)-3,3-dimethylbutanamide
CID 118941483
N-[6-cyano-1-(3-methyl-1,2-oxazol-5-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 118938210
N-[1-(cyclobutadienyl)-6-(3-hydroxypentan-3-yl)benzimidazol-2-yl]spiro[2.2]pentane-2-carboxamide
CID 118938398
N-[3-(cyclobutadienyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,4-dimethylpentanamide
CID 118692455
ethyl 3-methyl-2-propylbenzimidazole-5-carboxylate
CID 18681035

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)benzimidazole-5-carboxylate?
The IUPAC name of ethyl 3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)benzimidazole-5-carboxylate (CID 118938358) is ethyl 3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)CC(C)(C)C)n(C3=CC=C3)c2c1.
What is the InChIKey of ethyl 3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)benzimidazole-5-carboxylate?
The InChIKey is VOQXHJIROWRXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-5-26-18(25)13-9-10-15-16(11-13)23(14-7-6-8-14)19(21-15)22-17(24)12-20(2,3)4/h6-11H,5,12H2,1-4H3,(H,21,22,24).
What are the key properties of ethyl 3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)benzimidazole-5-carboxylate?
ethyl 3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)benzimidazole-5-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)benzimidazole-5-carboxylate is sourced from PubChem (CID 118938358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).