3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline

C18H17FN4O3 — CID 133468719

IUPAC3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline
SMILESCCOc1cccc(NCc2ccc(-n3ccnc3)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H17FN4O3/c1-2-26-17-5-3-4-15(18(17)23(24)25)21-11-13-6-7-16(14(19)10-13)22-9-8-20-12-22/h3-10,12,21H,2,11H2,1H3
InChIKeyYJJQDZUZNUQPRV-UHFFFAOYSA-N
MW356.36 g/mol
LogP3.93
Rot. Bonds7

About 3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline

3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline (PubChem CID 133468719) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is 3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline
PubChem CID133468719
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline
SMILESCCOc1cccc(NCc2ccc(-n3ccnc3)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H17FN4O3/c1-2-26-17-5-3-4-15(18(17)23(24)25)21-11-13-6-7-16(14(19)10-13)22-9-8-20-12-22/h3-10,12,21H,2,11H2,1H3
InChIKeyYJJQDZUZNUQPRV-UHFFFAOYSA-N
XLogP3.93
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 53.93
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'}

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Related Compounds

1-(3-ethoxy-2-nitrophenyl)imidazole
CID 113393200
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]pyrimidin-2-amine
CID 47406236
2-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-5-nitrobenzenesulfonamide
CID 47983093
4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide
CID 47983181
3,4-diethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]benzamide
CID 47799517
ethyl 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133456817
3-[(4-imidazol-1-ylphenyl)methylamino]-2-nitrobenzenesulfonamide
CID 133454757
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-pyrazol-1-ylaniline;methylsulfanylmethane
CID 142292081
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-phenylaniline
CID 166247503
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 142292020
3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline
CID 106403069
N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline
CID 102605108

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline?
The IUPAC name of 3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline (CID 133468719) is 3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline?
The canonical SMILES for 3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline is CCOc1cccc(NCc2ccc(-n3ccnc3)c(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline?
The InChIKey is YJJQDZUZNUQPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-2-26-17-5-3-4-15(18(17)23(24)25)21-11-13-6-7-16(14(19)10-13)22-9-8-20-12-22/h3-10,12,21H,2,11H2,1H3.
What are the key properties of 3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline?
3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline has a molecular weight of 356.36 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 133468719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).