N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-3-nitrobenzamide

C19H18N4O4 — CID 4787876

IUPACN-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O4/c1-13(14-3-6-16(7-4-14)22-10-9-20-12-22)21-19(24)15-5-8-18(27-2)17(11-15)23(25)26/h3-13H,1-2H3,(H,21,24)
InChIKeyTWEAXLXUKNSLFP-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.28
Rot. Bonds6

About N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-3-nitrobenzamide

N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-3-nitrobenzamide (PubChem CID 4787876) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-3-nitrobenzamide
PubChem CID4787876
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC NameN-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O4/c1-13(14-3-6-16(7-4-14)22-10-9-20-12-22)21-19(24)15-5-8-18(27-2)17(11-15)23(25)26/h3-13H,1-2H3,(H,21,24)
InChIKeyTWEAXLXUKNSLFP-UHFFFAOYSA-N
XLogP3.28
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
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'}

Analyze N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-3-nitrobenzamide (CID 4787876) is N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is TWEAXLXUKNSLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-13(14-3-6-16(7-4-14)22-10-9-20-12-22)21-19(24)15-5-8-18(27-2)17(11-15)23(25)26/h3-13H,1-2H3,(H,21,24).
What are the key properties of N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-3-nitrobenzamide?
N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 366.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 4787876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).