4-(5-fluoro-4-methoxy-2-methylphenyl)-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine

C18H22FN3O4 — CID 22052139

IUPAC4-(5-fluoro-4-methoxy-2-methylphenyl)-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine
SMILESCCC(COC)Nc1nccc(-c2cc(F)c(OC)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C18H22FN3O4/c1-5-12(10-25-3)21-18-17(22(23)24)13(6-7-20-18)14-9-15(19)16(26-4)8-11(14)2/h6-9,12H,5,10H2,1-4H3,(H,20,21)
InChIKeyLDCAYMNWIJQZGU-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.95
Rot. Bonds8

About 4-(5-fluoro-4-methoxy-2-methylphenyl)-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine

4-(5-fluoro-4-methoxy-2-methylphenyl)-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine (PubChem CID 22052139) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is 4-(5-fluoro-4-methoxy-2-methylphenyl)-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine.

Molecular Properties

Compound Name4-(5-fluoro-4-methoxy-2-methylphenyl)-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine
PubChem CID22052139
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name4-(5-fluoro-4-methoxy-2-methylphenyl)-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine
SMILESCCC(COC)Nc1nccc(-c2cc(F)c(OC)cc2C)c1[N+](=O)[O-]
InChIInChI=1S/C18H22FN3O4/c1-5-12(10-25-3)21-18-17(22(23)24)13(6-7-20-18)14-9-15(19)16(26-4)8-11(14)2/h6-9,12H,5,10H2,1-4H3,(H,20,21)
InChIKeyLDCAYMNWIJQZGU-UHFFFAOYSA-N
XLogP3.95
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.95
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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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-4-methoxy-2-methylphenyl)-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine?
The IUPAC name of 4-(5-fluoro-4-methoxy-2-methylphenyl)-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine (CID 22052139) is 4-(5-fluoro-4-methoxy-2-methylphenyl)-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine.
What is the SMILES notation for 4-(5-fluoro-4-methoxy-2-methylphenyl)-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine?
The canonical SMILES for 4-(5-fluoro-4-methoxy-2-methylphenyl)-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine is CCC(COC)Nc1nccc(-c2cc(F)c(OC)cc2C)c1[N+](=O)[O-].
What is the InChIKey of 4-(5-fluoro-4-methoxy-2-methylphenyl)-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine?
The InChIKey is LDCAYMNWIJQZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-5-12(10-25-3)21-18-17(22(23)24)13(6-7-20-18)14-9-15(19)16(26-4)8-11(14)2/h6-9,12H,5,10H2,1-4H3,(H,20,21).
What are the key properties of 4-(5-fluoro-4-methoxy-2-methylphenyl)-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine?
4-(5-fluoro-4-methoxy-2-methylphenyl)-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine has a molecular weight of 363.39 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-4-methoxy-2-methylphenyl)-N-(1-methoxybutan-2-yl)-3-nitropyridin-2-amine is sourced from PubChem (CID 22052139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).