ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate

C20H24N3O4+ — CID 8829851

IUPACethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(CC(=O)NCc1ccco1)c(C)[n+]2CC
InChIInChI=1S/C20H23N3O4/c1-4-22-14(3)23(13-19(24)21-12-16-7-6-10-27-16)18-11-15(8-9-17(18)22)20(25)26-5-2/h6-11H,4-5,12-13H2,1-3H3/p+1
InChIKeyHHPNXLNVKJCGSH-UHFFFAOYSA-O
MW370.43 g/mol
LogP2.34
Rot. Bonds7

About ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate

ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate (PubChem CID 8829851) has the molecular formula C20H24N3O4+ and a molecular weight of 370.43 g/mol. Its IUPAC name is ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate
PubChem CID8829851
Molecular FormulaC20H24N3O4+
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Nameethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(CC(=O)NCc1ccco1)c(C)[n+]2CC
InChIInChI=1S/C20H23N3O4/c1-4-22-14(3)23(13-19(24)21-12-16-7-6-10-27-16)18-11-15(8-9-17(18)22)20(25)26-5-2/h6-11H,4-5,12-13H2,1-3H3/p+1
InChIKeyHHPNXLNVKJCGSH-UHFFFAOYSA-O
XLogP2.34
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate
CID 8829963
ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate
CID 766694
ethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829747
ethyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate
CID 3122901
methyl 3-[2-(furan-2-ylmethylamino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7705969
ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)benzoyl]amino]benzoate
CID 109054059
4-ethyl-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide
CID 17395333
ethyl 1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 8772796
2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone
CID 170860268
ethyl 3-[[(3S,4S)-3-ethyl-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate
CID 163137510
2-(2,3-dioxo-4H-quinoxalin-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 113195542
2-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)indol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 16896709

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate (CID 8829851) is ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate is CCOC(=O)c1ccc2c(c1)n(CC(=O)NCc1ccco1)c(C)[n+]2CC.
What is the InChIKey of ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate?
The InChIKey is HHPNXLNVKJCGSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O4/c1-4-22-14(3)23(13-19(24)21-12-16-7-6-10-27-16)18-11-15(8-9-17(18)22)20(25)26-5-2/h6-11H,4-5,12-13H2,1-3H3/p+1.
What are the key properties of ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate?
ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate is sourced from PubChem (CID 8829851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).