3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide

C16H14FN3O3 — CID 22078551

IUPAC3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide
SMILESCC(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(F)cc1
InChIInChI=1S/C16H14FN3O3/c1-9(21)13-8-10(15(22)20-16(18)19)2-7-14(13)23-12-5-3-11(17)4-6-12/h2-8H,1H3,(H4,18,19,20,22)
InChIKeyJKPYNGWGVTUBQP-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.23
Rot. Bonds4

About 3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide

3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide (PubChem CID 22078551) has the molecular formula C16H14FN3O3 and a molecular weight of 315.30 g/mol. Its IUPAC name is 3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide.

Molecular Properties

Compound Name3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide
PubChem CID22078551
Molecular FormulaC16H14FN3O3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Name3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide
SMILESCC(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(F)cc1
InChIInChI=1S/C16H14FN3O3/c1-9(21)13-8-10(15(22)20-16(18)19)2-7-14(13)23-12-5-3-11(17)4-6-12/h2-8H,1H3,(H4,18,19,20,22)
InChIKeyJKPYNGWGVTUBQP-UHFFFAOYSA-N
XLogP2.23
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-fluoro-2-(4-fluorophenoxy)phenyl]ethanone
CID 14797581
3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide
CID 22078535
1-[5-bromo-2-(4-fluorophenoxy)phenyl]ethanone
CID 82966681
4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 15228000
1-[2-(4-fluorophenoxy)phenyl]ethanone
CID 10633209
2-amino-3-[4-[4-(diaminomethylidenecarbamoyl)-2-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 85065873
1-[4-bromo-2-(4-fluorophenoxy)phenyl]ethanone
CID 82966600
1-[2-(3-bromo-4-fluorophenoxy)-5-fluorophenyl]ethanone
CID 83234460
1-[5-fluoro-2-[4-(2-methoxyethyl)phenoxy]phenyl]ethanone
CID 43244939
1-[5-fluoro-2-[(6-methyl-3-pyridinyl)oxy]phenyl]ethanone
CID 62073432
1-[5-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966680
4-(4-fluorophenoxy)benzamide
CID 22142233

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide?
The IUPAC name of 3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide (CID 22078551) is 3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide.
What is the SMILES notation for 3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide?
The canonical SMILES for 3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide is CC(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(F)cc1.
What is the InChIKey of 3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide?
The InChIKey is JKPYNGWGVTUBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3/c1-9(21)13-8-10(15(22)20-16(18)19)2-7-14(13)23-12-5-3-11(17)4-6-12/h2-8H,1H3,(H4,18,19,20,22).
What are the key properties of 3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide?
3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide has a molecular weight of 315.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-(diaminomethylidene)-4-(4-fluorophenoxy)benzamide is sourced from PubChem (CID 22078551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).