3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-N,2-dimethylbenzamide

C19H17N5O4 — CID 46454270

IUPAC3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-N,2-dimethylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C19H17N5O4/c1-12-14(19(26)20-2)4-3-5-15(12)22-18(25)13-6-7-16(17(10-13)24(27)28)23-9-8-21-11-23/h3-11H,1-2H3,(H,20,26)(H,22,25)
InChIKeyCPCBPFNEBOAQDX-UHFFFAOYSA-N
MW379.38 g/mol
LogP2.70
Rot. Bonds5

About 3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-N,2-dimethylbenzamide

3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-N,2-dimethylbenzamide (PubChem CID 46454270) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-N,2-dimethylbenzamide
PubChem CID46454270
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Name3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-N,2-dimethylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C19H17N5O4/c1-12-14(19(26)20-2)4-3-5-15(12)22-18(25)13-6-7-16(17(10-13)24(27)28)23-9-8-21-11-23/h3-11H,1-2H3,(H,20,26)(H,22,25)
InChIKeyCPCBPFNEBOAQDX-UHFFFAOYSA-N
XLogP2.70
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-imidazol-1-yl-N-naphthalen-1-yl-3-nitrobenzamide
CID 7996640
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CID 26086024
4-imidazol-1-yl-3-nitro-N-(2-phenylphenyl)benzamide
CID 39286914
4-imidazol-1-yl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide
CID 112789062
N-[2,6-di(propan-2-yl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55335183
N-(4-chloro-2-methoxy-5-methylphenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39044462
N-(4-chloro-2-fluorophenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26409874
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60535989
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
N-[5-chloro-2-(propylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 52699656
4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide
CID 55890809
4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55877741

Frequently Asked Questions

What is the IUPAC name of 3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-N,2-dimethylbenzamide?
The IUPAC name of 3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-N,2-dimethylbenzamide (CID 46454270) is 3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-N,2-dimethylbenzamide.
What is the SMILES notation for 3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-N,2-dimethylbenzamide?
The canonical SMILES for 3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-N,2-dimethylbenzamide is CNC(=O)c1cccc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)c1C.
What is the InChIKey of 3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-N,2-dimethylbenzamide?
The InChIKey is CPCBPFNEBOAQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-12-14(19(26)20-2)4-3-5-15(12)22-18(25)13-6-7-16(17(10-13)24(27)28)23-9-8-21-11-23/h3-11H,1-2H3,(H,20,26)(H,22,25).
What are the key properties of 3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-N,2-dimethylbenzamide?
3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-N,2-dimethylbenzamide has a molecular weight of 379.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-N,2-dimethylbenzamide is sourced from PubChem (CID 46454270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).