1-benzyl-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-3-oxidoimidazol-3-ium-4-carboxamide

C17H16N4O3 — CID 71699204

IUPAC1-benzyl-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-3-oxidoimidazol-3-ium-4-carboxamide
SMILESCc1c(C(=O)N/N=C\c2ccco2)[n+]([O-])cn1Cc1ccccc1
InChIInChI=1S/C17H16N4O3/c1-13-16(17(22)19-18-10-15-8-5-9-24-15)21(23)12-20(13)11-14-6-3-2-4-7-14/h2-10,12H,11H2,1H3,(H,19,22)/b18-10-
InChIKeyIMBKKVNIDPBDIJ-ZDLGFXPLSA-N
MW324.34 g/mol
LogP1.84
Rot. Bonds5

About 1-benzyl-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-3-oxidoimidazol-3-ium-4-carboxamide

1-benzyl-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-3-oxidoimidazol-3-ium-4-carboxamide (PubChem CID 71699204) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-benzyl-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-3-oxidoimidazol-3-ium-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-3-oxidoimidazol-3-ium-4-carboxamide
PubChem CID71699204
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name1-benzyl-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-3-oxidoimidazol-3-ium-4-carboxamide
SMILESCc1c(C(=O)N/N=C\c2ccco2)[n+]([O-])cn1Cc1ccccc1
InChIInChI=1S/C17H16N4O3/c1-13-16(17(22)19-18-10-15-8-5-9-24-15)21(23)12-20(13)11-14-6-3-2-4-7-14/h2-10,12H,11H2,1H3,(H,19,22)/b18-10-
InChIKeyIMBKKVNIDPBDIJ-ZDLGFXPLSA-N
XLogP1.84
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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

1-benzyl-5-methyl-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-oxidoimidazol-3-ium-4-carboxamide
CID 71699206
[(E)-furan-2-ylmethylideneamino]carbamic acid
CID 23219991
N-[(Z)-furan-2-ylmethylideneamino]-2-methylbenzamide
CID 5411378
N-[(Z)-furan-2-ylmethylideneamino]-4-methylbenzamide
CID 5402801
1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea
CID 5415725
2-(4-ethylphenyl)-N-(furan-2-ylmethylideneamino)acetamide
CID 165354335
N-[(E)-furan-2-ylmethylideneamino]-1-oxidopyridin-1-ium-3-carboxamide
CID 6899147
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide
CID 3525389
(E)-N-[(E)-furan-2-ylmethylideneamino]-N'-[(Z)-furan-2-ylmethylideneamino]hex-3-enediamide
CID 45050499
N-[(E)-furan-2-ylmethylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 7727331
N-[(E)-furan-2-ylmethylideneamino]-4-phenoxybenzamide
CID 166606480
N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 5372739

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-3-oxidoimidazol-3-ium-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-3-oxidoimidazol-3-ium-4-carboxamide (CID 71699204) is 1-benzyl-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-3-oxidoimidazol-3-ium-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-3-oxidoimidazol-3-ium-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-3-oxidoimidazol-3-ium-4-carboxamide is Cc1c(C(=O)N/N=C\c2ccco2)[n+]([O-])cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-3-oxidoimidazol-3-ium-4-carboxamide?
The InChIKey is IMBKKVNIDPBDIJ-ZDLGFXPLSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-13-16(17(22)19-18-10-15-8-5-9-24-15)21(23)12-20(13)11-14-6-3-2-4-7-14/h2-10,12H,11H2,1H3,(H,19,22)/b18-10-.
What are the key properties of 1-benzyl-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-3-oxidoimidazol-3-ium-4-carboxamide?
1-benzyl-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-3-oxidoimidazol-3-ium-4-carboxamide has a molecular weight of 324.34 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(Z)-furan-2-ylmethylideneamino]-5-methyl-3-oxidoimidazol-3-ium-4-carboxamide is sourced from PubChem (CID 71699204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).