4-tert-butyl-N-[3-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide

C22H26FN3O4 — CID 4791427

IUPAC4-tert-butyl-N-[3-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)NNC(=O)COc2ccc(F)cc2)cc1
InChIInChI=1S/C22H26FN3O4/c1-22(2,3)16-6-4-15(5-7-16)21(29)24-13-12-19(27)25-26-20(28)14-30-18-10-8-17(23)9-11-18/h4-11H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyJPMZXPGDWOXPJG-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.47
Rot. Bonds7

About 4-tert-butyl-N-[3-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide

4-tert-butyl-N-[3-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide (PubChem CID 4791427) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide
PubChem CID4791427
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name4-tert-butyl-N-[3-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)NNC(=O)COc2ccc(F)cc2)cc1
InChIInChI=1S/C22H26FN3O4/c1-22(2,3)16-6-4-15(5-7-16)21(29)24-13-12-19(27)25-26-20(28)14-30-18-10-8-17(23)9-11-18/h4-11H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
InChIKeyJPMZXPGDWOXPJG-UHFFFAOYSA-N
XLogP2.47
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide (CID 4791427) is 4-tert-butyl-N-[3-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide is CC(C)(C)c1ccc(C(=O)NCCC(=O)NNC(=O)COc2ccc(F)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide?
The InChIKey is JPMZXPGDWOXPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-22(2,3)16-6-4-15(5-7-16)21(29)24-13-12-19(27)25-26-20(28)14-30-18-10-8-17(23)9-11-18/h4-11H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28).
What are the key properties of 4-tert-butyl-N-[3-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide?
4-tert-butyl-N-[3-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide has a molecular weight of 415.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]benzamide is sourced from PubChem (CID 4791427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).