2-ethoxy-N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]benzamide

C19H20FN3O5 — CID 9077017

IUPAC2-ethoxy-N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]benzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20FN3O5/c1-2-28-17-7-4-3-6-14(17)19(25)21-11-5-8-18(24)22-13-9-10-15(20)16(12-13)23(26)27/h3-4,6-7,9-10,12H,2,5,8,11H2,1H3,(H,21,25)(H,22,24)
InChIKeyLZEVBDHVJNSADE-UHFFFAOYSA-N
MW389.38 g/mol
LogP3.28
Rot. Bonds9

About 2-ethoxy-N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]benzamide

2-ethoxy-N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]benzamide (PubChem CID 9077017) has the molecular formula C19H20FN3O5 and a molecular weight of 389.38 g/mol. Its IUPAC name is 2-ethoxy-N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]benzamide
PubChem CID9077017
Molecular FormulaC19H20FN3O5
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name2-ethoxy-N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]benzamide
SMILESCCOc1ccccc1C(=O)NCCCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20FN3O5/c1-2-28-17-7-4-3-6-14(17)19(25)21-11-5-8-18(24)22-13-9-10-15(20)16(12-13)23(26)27/h3-4,6-7,9-10,12H,2,5,8,11H2,1H3,(H,21,25)(H,22,24)
InChIKeyLZEVBDHVJNSADE-UHFFFAOYSA-N
XLogP3.28
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-ethoxy-N-[4-(3-nitroanilino)-4-oxobutyl]benzamide
CID 9070894
N-[4-(4-bromo-3-methylanilino)-4-oxobutyl]-2-ethoxybenzamide
CID 8500146
N-[4-(3-acetylanilino)-4-oxobutyl]-2-ethoxybenzamide
CID 9078863
2-ethoxy-N-[4-(2-ethoxy-4-fluoroanilino)-4-oxobutyl]benzamide
CID 87006201
2-ethoxy-N-[4-[4-(methylcarbamoyl)anilino]-4-oxobutyl]benzamide
CID 9091546
N,N'-bis(4-fluoro-3-nitrophenyl)pentanediamide
CID 4303961
N-[4-[3-(2,2-dimethylpropanoylamino)anilino]-4-oxobutyl]-2-ethoxybenzamide
CID 55532439
2-(difluoromethoxy)-N-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]benzamide
CID 7973810
N-(4-fluoro-3-nitrophenyl)-2-(2-fluorophenoxy)acetamide
CID 7478517
2-ethoxy-N-[4-(2-ethylanilino)-4-oxobutyl]benzamide
CID 8565305
2-ethoxy-N-[2-(4-nitroanilino)ethyl]benzamide
CID 41262664
N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2-ethoxybenzamide
CID 9165970

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]benzamide?
The IUPAC name of 2-ethoxy-N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]benzamide (CID 9077017) is 2-ethoxy-N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]benzamide?
The canonical SMILES for 2-ethoxy-N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]benzamide is CCOc1ccccc1C(=O)NCCCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-ethoxy-N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]benzamide?
The InChIKey is LZEVBDHVJNSADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O5/c1-2-28-17-7-4-3-6-14(17)19(25)21-11-5-8-18(24)22-13-9-10-15(20)16(12-13)23(26)27/h3-4,6-7,9-10,12H,2,5,8,11H2,1H3,(H,21,25)(H,22,24).
What are the key properties of 2-ethoxy-N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]benzamide?
2-ethoxy-N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]benzamide has a molecular weight of 389.38 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]benzamide is sourced from PubChem (CID 9077017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).