ethyl 1-ethyl-3-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate

C24H30N3O3+ — CID 8829442

IUPACethyl 1-ethyl-3-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n([C@H](C)C(=O)Nc1ccc(CC)cc1)c(C)[n+]2CC
InChIInChI=1S/C24H29N3O3/c1-6-18-9-12-20(13-10-18)25-23(28)16(4)27-17(5)26(7-2)21-14-11-19(15-22(21)27)24(29)30-8-3/h9-16H,6-8H2,1-5H3/p+1/t16-/m1/s1
InChIKeyXGUOWEWOUJHYNF-MRXNPFEDSA-O
MW408.52 g/mol
LogP4.20
Rot. Bonds7

About ethyl 1-ethyl-3-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate

ethyl 1-ethyl-3-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate (PubChem CID 8829442) has the molecular formula C24H30N3O3+ and a molecular weight of 408.52 g/mol. Its IUPAC name is ethyl 1-ethyl-3-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate
PubChem CID8829442
Molecular FormulaC24H30N3O3+
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Nameethyl 1-ethyl-3-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n([C@H](C)C(=O)Nc1ccc(CC)cc1)c(C)[n+]2CC
InChIInChI=1S/C24H29N3O3/c1-6-18-9-12-20(13-10-18)25-23(28)16(4)27-17(5)26(7-2)21-14-11-19(15-22(21)27)24(29)30-8-3/h9-16H,6-8H2,1-5H3/p+1/t16-/m1/s1
InChIKeyXGUOWEWOUJHYNF-MRXNPFEDSA-O
XLogP4.20
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 1-ethyl-3-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate with MolForge

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Related Compounds

ethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829433
ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829981
ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829782
ethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate
CID 2246038
ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate
CID 8829963
ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829930
ethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829585
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 4-(2-chloropropanoylamino)benzoate
CID 42599434
ethyl 4-(2-piperidin-1-ylpropanoylamino)benzoate chloride
CID 53428809
ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 30448003
ethyl 4-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112989351

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-3-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate (CID 8829442) is ethyl 1-ethyl-3-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate is CCOC(=O)c1ccc2c(c1)n([C@H](C)C(=O)Nc1ccc(CC)cc1)c(C)[n+]2CC.
What is the InChIKey of ethyl 1-ethyl-3-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate?
The InChIKey is XGUOWEWOUJHYNF-MRXNPFEDSA-O. The full InChI is InChI=1S/C24H29N3O3/c1-6-18-9-12-20(13-10-18)25-23(28)16(4)27-17(5)26(7-2)21-14-11-19(15-22(21)27)24(29)30-8-3/h9-16H,6-8H2,1-5H3/p+1/t16-/m1/s1.
What are the key properties of ethyl 1-ethyl-3-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate?
ethyl 1-ethyl-3-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate has a molecular weight of 408.52 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]-2-methylbenzimidazol-1-ium-5-carboxylate is sourced from PubChem (CID 8829442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).