1-ethyl-2-methyl-N'-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzimidazole-5-carbohydrazide

C22H20N6O6 — CID 2517036

IUPAC1-ethyl-2-methyl-N'-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzimidazole-5-carbohydrazide
SMILESCCn1c(C)nc2cc(C(=O)NNC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)ccc21
InChIInChI=1S/C22H20N6O6/c1-3-26-12(2)23-15-11-13(7-8-16(15)26)20(30)25-24-18(29)9-10-27-21(31)14-5-4-6-17(28(33)34)19(14)22(27)32/h4-8,11H,3,9-10H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyOAZFQARGCOUSFU-UHFFFAOYSA-N
MW464.44 g/mol
LogP1.72
Rot. Bonds6

About 1-ethyl-2-methyl-N'-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzimidazole-5-carbohydrazide

1-ethyl-2-methyl-N'-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzimidazole-5-carbohydrazide (PubChem CID 2517036) has the molecular formula C22H20N6O6 and a molecular weight of 464.44 g/mol. Its IUPAC name is 1-ethyl-2-methyl-N'-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzimidazole-5-carbohydrazide.

Molecular Properties

Compound Name1-ethyl-2-methyl-N'-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzimidazole-5-carbohydrazide
PubChem CID2517036
Molecular FormulaC22H20N6O6
Molecular Weight464.44 g/mol
Exact Mass464.14
IUPAC Name1-ethyl-2-methyl-N'-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzimidazole-5-carbohydrazide
SMILESCCn1c(C)nc2cc(C(=O)NNC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)ccc21
InChIInChI=1S/C22H20N6O6/c1-3-26-12(2)23-15-11-13(7-8-16(15)26)20(30)25-24-18(29)9-10-27-21(31)14-5-4-6-17(28(33)34)19(14)22(27)32/h4-8,11H,3,9-10H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyOAZFQARGCOUSFU-UHFFFAOYSA-N
XLogP1.72
TPSA156.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-methyl-N'-(4-nitrobenzoyl)benzimidazole-5-carbohydrazide
CID 26536246
N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7959076
1-ethyl-N'-[3-(2-methoxyphenoxy)propanoyl]-2-methylbenzimidazole-5-carbohydrazide
CID 4783019
N-(2,6-diethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1189023
1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide
CID 2588560
N'-(2,6-difluorobenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 36704035
N-[4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]phenyl]benzamide
CID 46633272
1-ethyl-2-methyl-N'-[(3S)-3-phenylbutanoyl]benzimidazole-5-carbohydrazide
CID 2090701
N-(4-ethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2789045
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
methyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]benzoate
CID 3996289
N-(5-fluoro-2-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7777742

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-N'-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzimidazole-5-carbohydrazide?
The IUPAC name of 1-ethyl-2-methyl-N'-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzimidazole-5-carbohydrazide (CID 2517036) is 1-ethyl-2-methyl-N'-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzimidazole-5-carbohydrazide.
What is the SMILES notation for 1-ethyl-2-methyl-N'-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzimidazole-5-carbohydrazide?
The canonical SMILES for 1-ethyl-2-methyl-N'-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzimidazole-5-carbohydrazide is CCn1c(C)nc2cc(C(=O)NNC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)ccc21.
What is the InChIKey of 1-ethyl-2-methyl-N'-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzimidazole-5-carbohydrazide?
The InChIKey is OAZFQARGCOUSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O6/c1-3-26-12(2)23-15-11-13(7-8-16(15)26)20(30)25-24-18(29)9-10-27-21(31)14-5-4-6-17(28(33)34)19(14)22(27)32/h4-8,11H,3,9-10H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 1-ethyl-2-methyl-N'-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzimidazole-5-carbohydrazide?
1-ethyl-2-methyl-N'-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzimidazole-5-carbohydrazide has a molecular weight of 464.44 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-N'-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]benzimidazole-5-carbohydrazide is sourced from PubChem (CID 2517036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).