4-methoxy-N-methyl-2-[4-(4-nitrophenyl)imidazol-1-yl]aniline

C17H16N4O3 — CID 831727

IUPAC4-methoxy-N-methyl-2-[4-(4-nitrophenyl)imidazol-1-yl]aniline
SMILESCNc1ccc(OC)cc1-n1cnc(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H16N4O3/c1-18-15-8-7-14(24-2)9-17(15)20-10-16(19-11-20)12-3-5-13(6-4-12)21(22)23/h3-11,18H,1-2H3
InChIKeyXXCJLBNUVJMBQA-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.50
Rot. Bonds5

About 4-methoxy-N-methyl-2-[4-(4-nitrophenyl)imidazol-1-yl]aniline

4-methoxy-N-methyl-2-[4-(4-nitrophenyl)imidazol-1-yl]aniline (PubChem CID 831727) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-methoxy-N-methyl-2-[4-(4-nitrophenyl)imidazol-1-yl]aniline.

Molecular Properties

Compound Name4-methoxy-N-methyl-2-[4-(4-nitrophenyl)imidazol-1-yl]aniline
PubChem CID831727
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name4-methoxy-N-methyl-2-[4-(4-nitrophenyl)imidazol-1-yl]aniline
SMILESCNc1ccc(OC)cc1-n1cnc(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H16N4O3/c1-18-15-8-7-14(24-2)9-17(15)20-10-16(19-11-20)12-3-5-13(6-4-12)21(22)23/h3-11,18H,1-2H3
InChIKeyXXCJLBNUVJMBQA-UHFFFAOYSA-N
XLogP3.50
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

2,4-Disubstituted Pyrimidine 2f
CID 5329419
N-[4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 57568544
N-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrimidin-2-amine
CID 24762003
N-(4-ethoxyphenyl)-2-[5-(4-nitrophenyl)-1H-imidazol-1-yl]acetamide
CID 1262906
1-{2-Dimethylamino-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-3-pentyl-urea
CID 9824974
1-tert-Butyl-3-{2-dimethylamino-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-urea
CID 10003115
1-{2-Dimethylamino-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-3-propyl-urea
CID 10025201
1-Cyclohexyl-3-{2-dimethylamino-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-urea
CID 10027328
1-{2-Dimethylamino-6-[3-(5-methyl-4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-3-pentyl-urea
CID 10027414
1-{2-Dimethylamino-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-3-ethyl-urea
CID 10069976
3-{2-Dimethylamino-6-[3-(4-phenyl-imidazol-1-yl)-propoxy]-phenyl}-1-methyl-1-pentyl-urea
CID 10095943
1-(2-Methyl-6-{3-[4-(4-nitro-phenyl)-imidazol-1-yl]-propoxy}-phenyl)-3-pentyl-urea
CID 10253938

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-2-[4-(4-nitrophenyl)imidazol-1-yl]aniline?
The IUPAC name of 4-methoxy-N-methyl-2-[4-(4-nitrophenyl)imidazol-1-yl]aniline (CID 831727) is 4-methoxy-N-methyl-2-[4-(4-nitrophenyl)imidazol-1-yl]aniline.
What is the SMILES notation for 4-methoxy-N-methyl-2-[4-(4-nitrophenyl)imidazol-1-yl]aniline?
The canonical SMILES for 4-methoxy-N-methyl-2-[4-(4-nitrophenyl)imidazol-1-yl]aniline is CNc1ccc(OC)cc1-n1cnc(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 4-methoxy-N-methyl-2-[4-(4-nitrophenyl)imidazol-1-yl]aniline?
The InChIKey is XXCJLBNUVJMBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-18-15-8-7-14(24-2)9-17(15)20-10-16(19-11-20)12-3-5-13(6-4-12)21(22)23/h3-11,18H,1-2H3.
What are the key properties of 4-methoxy-N-methyl-2-[4-(4-nitrophenyl)imidazol-1-yl]aniline?
4-methoxy-N-methyl-2-[4-(4-nitrophenyl)imidazol-1-yl]aniline has a molecular weight of 324.34 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-2-[4-(4-nitrophenyl)imidazol-1-yl]aniline is sourced from PubChem (CID 831727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).