2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide

C29H31FN2O4 — CID 57414859

IUPAC2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
SMILESC1COCCC1CNC(=O)COC2=CC=C(C=C2)/C(=N/OCC3=CC=C(C=C3)F)/CC4=CC=CC=C4
InChIInChI=1S/C29H31FN2O4/c30-26-10-6-24(7-11-26)20-36-32-28(18-22-4-2-1-3-5-22)25-8-12-27(13-9-25)35-21-29(33)31-19-23-14-16-34-17-15-23/h1-13,23H,14-21H2,(H,31,33)/b32-28+
InChIKeyOHRMLDKGWSWPAV-VEWQFJOQSA-N
MW490.60 g/mol
LogP5.30
Rot. Bonds11

About 2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide

2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 57414859) has the molecular formula C29H31FN2O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
PubChem CID57414859
Molecular FormulaC29H31FN2O4
Molecular Weight490.60 g/mol
Exact Mass490.23
IUPAC Name2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
SMILESC1COCCC1CNC(=O)COC2=CC=C(C=C2)/C(=N/OCC3=CC=C(C=C3)F)/CC4=CC=CC=C4
InChIInChI=1S/C29H31FN2O4/c30-26-10-6-24(7-11-26)20-36-32-28(18-22-4-2-1-3-5-22)25-8-12-27(13-9-25)35-21-29(33)31-19-23-14-16-34-17-15-23/h1-13,23H,14-21H2,(H,31,33)/b32-28+
InChIKeyOHRMLDKGWSWPAV-VEWQFJOQSA-N
XLogP5.30
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity662

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzhydryl-2-[(E)-(4-ethoxyphenyl)methylideneamino]oxyacetamide
CID 6055271
Morpholine, 4-((4-((hydroxyimino)phenylmethyl)phenoxy)acetyl)-
CID 9554206
Piperidine, 1-((4-((hydroxyimino)phenylmethyl)phenoxy)acetyl)-
CID 9554207
Acetamide, N-cyclohexyl-2-(4-((hydroxyimino)phenylmethyl)phenoxy)-
CID 9554208
Acetamide, N-cyclopentyl-2-(4-((hydroxyimino)methylphenyl)phenoxy)-
CID 9554209
Acetamide, N-cyclohexyl-2-(4-(1-(hydroxyimino)ethyl)phenoxy)-
CID 9554233
Acetamide, N,N-diethyl-2-(4-((hydroxyimino)phenylmethyl)phenoxy)-
CID 9554236
2-(2-fluorophenoxy)-N-(3-(3-(4-methoxyphenyl)-6-oxopyridazin-1(6H)-yl)propyl)acetamide
CID 25882096
2-(2-fluorophenoxy)-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}acetamide
CID 27449015
N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-2-phenoxyacetamide
CID 45187216
1-[2-[(4-fluorophenoxy)methyl]morpholin-4-yl]-2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxyethanone
CID 132468002
2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414079

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide (CID 57414859) is 2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide is C1COCCC1CNC(=O)COC2=CC=C(C=C2)/C(=N/OCC3=CC=C(C=C3)F)/CC4=CC=CC=C4.
What is the InChIKey of 2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is OHRMLDKGWSWPAV-VEWQFJOQSA-N. The full InChI is InChI=1S/C29H31FN2O4/c30-26-10-6-24(7-11-26)20-36-32-28(18-22-4-2-1-3-5-22)25-8-12-27(13-9-25)35-21-29(33)31-19-23-14-16-34-17-15-23/h1-13,23H,14-21H2,(H,31,33)/b32-28+.
What are the key properties of 2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?
2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 490.60 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-C-benzyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 57414859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).