1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide

C20H19N5O3 — CID 5112193

IUPAC1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)NN=CC=Cc3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C20H19N5O3/c1-3-24-14(2)22-17-13-16(10-11-19(17)24)20(26)23-21-12-6-8-15-7-4-5-9-18(15)25(27)28/h4-13H,3H2,1-2H3,(H,23,26)
InChIKeyMRYXGTLSZUHYBJ-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.70
Rot. Bonds6

About 1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide

1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide (PubChem CID 5112193) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide
PubChem CID5112193
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide
SMILESCCn1c(C)nc2cc(C(=O)NN=CC=Cc3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C20H19N5O3/c1-3-24-14(2)22-17-13-16(10-11-19(17)24)20(26)23-21-12-6-8-15-7-4-5-9-18(15)25(27)28/h4-13H,3H2,1-2H3,(H,23,26)
InChIKeyMRYXGTLSZUHYBJ-UHFFFAOYSA-N
XLogP3.70
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.70
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide?
The IUPAC name of 1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide (CID 5112193) is 1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide is CCn1c(C)nc2cc(C(=O)NN=CC=Cc3ccccc3[N+](=O)[O-])ccc21.
What is the InChIKey of 1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide?
The InChIKey is MRYXGTLSZUHYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-3-24-14(2)22-17-13-16(10-11-19(17)24)20(26)23-21-12-6-8-15-7-4-5-9-18(15)25(27)28/h4-13H,3H2,1-2H3,(H,23,26).
What are the key properties of 1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide?
1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 3.70, 6 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-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide is sourced from PubChem (CID 5112193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).