1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide

C18H17N5O3 — CID 2588560

IUPAC1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)NN=Cc3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C18H17N5O3/c1-3-22-12(2)20-15-10-13(8-9-17(15)22)18(24)21-19-11-14-6-4-5-7-16(14)23(25)26/h4-11H,3H2,1-2H3,(H,21,24)
InChIKeyNJGQMFDDIJDDRS-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.04
Rot. Bonds5

About 1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide

1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide (PubChem CID 2588560) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide
PubChem CID2588560
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)NN=Cc3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C18H17N5O3/c1-3-22-12(2)20-15-10-13(8-9-17(15)22)18(24)21-19-11-14-6-4-5-7-16(14)23(25)26/h4-11H,3H2,1-2H3,(H,21,24)
InChIKeyNJGQMFDDIJDDRS-UHFFFAOYSA-N
XLogP3.04
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide
CID 5112193
1-ethyl-N-[(2-hydroxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 2641917
N-[(2-bromophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 5235917
N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 2330054
1-ethyl-2-methyl-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]benzimidazole-5-carboxamide
CID 4680774
4-[(Z)-[(1-ethyl-2-methylbenzimidazole-5-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 6085667
1-ethyl-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 136721256
1-ethyl-N-[(4-methoxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 2323425
1-ethyl-2-methyl-N-[[4-(N-methylanilino)phenyl]methylideneamino]benzimidazole-5-carboxamide
CID 4210674
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 135607240
N-[(4-acetamidophenyl)methylideneamino]-1-ethyl-2-methylbenzimidazole-5-carboxamide
CID 2368148
N-[(E)-(2-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 6872935

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide?
The IUPAC name of 1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide (CID 2588560) is 1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide is CCn1c(C)nc2cc(C(=O)NN=Cc3ccccc3[N+](=O)[O-])ccc21.
What is the InChIKey of 1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide?
The InChIKey is NJGQMFDDIJDDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-3-22-12(2)20-15-10-13(8-9-17(15)22)18(24)21-19-11-14-6-4-5-7-16(14)23(25)26/h4-11H,3H2,1-2H3,(H,21,24).
What are the key properties of 1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide?
1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-N-[(2-nitrophenyl)methylideneamino]benzimidazole-5-carboxamide is sourced from PubChem (CID 2588560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).