N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide

C16H16FN3O4 — CID 86926664

IUPACN-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide
SMILESCOc1cc(F)ccc1NC(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN3O4/c1-24-15-10-11(17)6-7-13(15)19-16(21)8-9-18-12-4-2-3-5-14(12)20(22)23/h2-7,10,18H,8-9H2,1H3,(H,19,21)
InChIKeyZZIYLGBWCDAOBB-UHFFFAOYSA-N
MW333.32 g/mol
LogP3.18
Rot. Bonds7

About N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide

N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide (PubChem CID 86926664) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide
PubChem CID86926664
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC NameN-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide
SMILESCOc1cc(F)ccc1NC(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16FN3O4/c1-24-15-10-11(17)6-7-13(15)19-16(21)8-9-18-12-4-2-3-5-14(12)20(22)23/h2-7,10,18H,8-9H2,1H3,(H,19,21)
InChIKeyZZIYLGBWCDAOBB-UHFFFAOYSA-N
XLogP3.18
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16962362
N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide
CID 16962807
N-(2,4-difluorophenyl)-3-(2-methoxyanilino)propanamide
CID 109039452
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-nitroanilino)propanamide
CID 16962374
N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16797523
3-(ethylamino)-N-(4-fluoro-2-methoxyphenyl)propanamide
CID 62835572
N-(4-fluoro-2-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanamide
CID 86926661
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
CID 16962942
N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107025881
3-(benzenesulfonamido)-N-(4-fluoro-2-methoxyphenyl)propanamide
CID 86926608
N-(2,4-dimethoxyphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549588
N-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 46531589

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide?
The IUPAC name of N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide (CID 86926664) is N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide is COc1cc(F)ccc1NC(=O)CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide?
The InChIKey is ZZIYLGBWCDAOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4/c1-24-15-10-11(17)6-7-13(15)19-16(21)8-9-18-12-4-2-3-5-14(12)20(22)23/h2-7,10,18H,8-9H2,1H3,(H,19,21).
What are the key properties of N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide?
N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide has a molecular weight of 333.32 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 86926664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).