N-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-3-nitrobenzamide

C22H17N5O3 — CID 5083022

IUPACN-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-3-nitrobenzamide
SMILESO=C(NN=C(Cc1nc2ccccc2[nH]1)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H17N5O3/c28-22(16-9-6-10-17(13-16)27(29)30)26-25-20(15-7-2-1-3-8-15)14-21-23-18-11-4-5-12-19(18)24-21/h1-13H,14H2,(H,23,24)(H,26,28)
InChIKeyYCPJVXQLKHYXNH-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.85
Rot. Bonds6

About N-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-3-nitrobenzamide

N-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-3-nitrobenzamide (PubChem CID 5083022) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is N-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-3-nitrobenzamide
PubChem CID5083022
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC NameN-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-3-nitrobenzamide
SMILESO=C(NN=C(Cc1nc2ccccc2[nH]1)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H17N5O3/c28-22(16-9-6-10-17(13-16)27(29)30)26-25-20(15-7-2-1-3-8-15)14-21-23-18-11-4-5-12-19(18)24-21/h1-13H,14H2,(H,23,24)(H,26,28)
InChIKeyYCPJVXQLKHYXNH-UHFFFAOYSA-N
XLogP3.85
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 719296
N-[(Z)-[2-(1H-imidazol-2-yl)-1-phenylethylidene]amino]-4-nitrobenzamide
CID 6221857
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide
CID 2109149
(NZ)-N-[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]hydroxylamine
CID 25344926
2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone
CID 3749366
N-[(Z)-(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide
CID 6538181
N-[(Z)-1-(3-nitrophenyl)butylideneamino]benzamide
CID 9058741
N-[1-(1H-benzimidazol-2-yl)butyl]-3-nitrobenzamide
CID 4300836
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
3-nitro-N-[1-(4-phenylphenyl)ethylideneamino]benzamide
CID 1070769
2-(1H-benzimidazol-2-yl)acetate
CID 6955878
3-nitro-N-(2-phenylquinazolin-4-yl)benzamide
CID 155524329

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-3-nitrobenzamide?
The IUPAC name of N-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-3-nitrobenzamide (CID 5083022) is N-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-3-nitrobenzamide.
What is the SMILES notation for N-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-3-nitrobenzamide?
The canonical SMILES for N-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-3-nitrobenzamide is O=C(NN=C(Cc1nc2ccccc2[nH]1)c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-3-nitrobenzamide?
The InChIKey is YCPJVXQLKHYXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c28-22(16-9-6-10-17(13-16)27(29)30)26-25-20(15-7-2-1-3-8-15)14-21-23-18-11-4-5-12-19(18)24-21/h1-13H,14H2,(H,23,24)(H,26,28).
What are the key properties of N-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-3-nitrobenzamide?
N-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-3-nitrobenzamide has a molecular weight of 399.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1H-benzimidazol-2-yl)-1-phenylethylidene]amino]-3-nitrobenzamide is sourced from PubChem (CID 5083022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).