ethyl 1-ethyl-3-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate

C22H25N4O6+ — CID 3302114

IUPACethyl 1-ethyl-3-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(CC(=O)Nc1ccc([N+](=O)[O-])cc1OC)c(C)[n+]2CC
InChIInChI=1S/C22H24N4O6/c1-5-24-14(3)25(19-11-15(7-10-18(19)24)22(28)32-6-2)13-21(27)23-17-9-8-16(26(29)30)12-20(17)31-4/h7-12H,5-6,13H2,1-4H3/p+1
InChIKeyFRRXQIYTGLYBIG-UHFFFAOYSA-O
MW441.46 g/mol
LogP2.99
Rot. Bonds8

About ethyl 1-ethyl-3-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate

ethyl 1-ethyl-3-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate (PubChem CID 3302114) has the molecular formula C22H25N4O6+ and a molecular weight of 441.46 g/mol. Its IUPAC name is ethyl 1-ethyl-3-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate
PubChem CID3302114
Molecular FormulaC22H25N4O6+
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Nameethyl 1-ethyl-3-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(CC(=O)Nc1ccc([N+](=O)[O-])cc1OC)c(C)[n+]2CC
InChIInChI=1S/C22H24N4O6/c1-5-24-14(3)25(19-11-15(7-10-18(19)24)22(28)32-6-2)13-21(27)23-17-9-8-16(26(29)30)12-20(17)31-4/h7-12H,5-6,13H2,1-4H3/p+1
InChIKeyFRRXQIYTGLYBIG-UHFFFAOYSA-O
XLogP2.99
TPSA116.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618904
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656547
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508080
N-(2-methoxy-4-nitrophenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 7713097
N-(2-methoxy-4-nitrophenyl)-2-(3-methylpyrazol-1-yl)acetamide
CID 19516847
3-ethoxy-N-(2-methoxy-4-nitrophenyl)propanamide
CID 2975776
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4828826
butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate
CID 7984528
2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8854592

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-3-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate (CID 3302114) is ethyl 1-ethyl-3-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate is CCOC(=O)c1ccc2c(c1)n(CC(=O)Nc1ccc([N+](=O)[O-])cc1OC)c(C)[n+]2CC.
What is the InChIKey of ethyl 1-ethyl-3-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate?
The InChIKey is FRRXQIYTGLYBIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N4O6/c1-5-24-14(3)25(19-11-15(7-10-18(19)24)22(28)32-6-2)13-21(27)23-17-9-8-16(26(29)30)12-20(17)31-4/h7-12H,5-6,13H2,1-4H3/p+1.
What are the key properties of ethyl 1-ethyl-3-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate?
ethyl 1-ethyl-3-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate has a molecular weight of 441.46 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate is sourced from PubChem (CID 3302114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).