N-benzyl-2-(1-phenylmethoxypent-4-en-2-yloxy)ethanimine oxide

C21H25NO3 — CID 14979664

IUPACN-benzyl-2-(1-phenylmethoxypent-4-en-2-yloxy)ethanimine oxide
SMILESC=CCC(COCc1ccccc1)OC/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C21H25NO3/c1-2-9-21(18-24-17-20-12-7-4-8-13-20)25-15-14-22(23)16-19-10-5-3-6-11-19/h2-8,10-14,21H,1,9,15-18H2/b22-14-
InChIKeyXPVCCNDWCYTTCG-HMAPJEAMSA-N
MW339.44 g/mol
LogP3.95
Rot. Bonds11

About N-benzyl-2-(1-phenylmethoxypent-4-en-2-yloxy)ethanimine oxide

N-benzyl-2-(1-phenylmethoxypent-4-en-2-yloxy)ethanimine oxide (PubChem CID 14979664) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-benzyl-2-(1-phenylmethoxypent-4-en-2-yloxy)ethanimine oxide.

Molecular Properties

Compound NameN-benzyl-2-(1-phenylmethoxypent-4-en-2-yloxy)ethanimine oxide
PubChem CID14979664
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC NameN-benzyl-2-(1-phenylmethoxypent-4-en-2-yloxy)ethanimine oxide
SMILESC=CCC(COCc1ccccc1)OC/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C21H25NO3/c1-2-9-21(18-24-17-20-12-7-4-8-13-20)25-15-14-22(23)16-19-10-5-3-6-11-19/h2-8,10-14,21H,1,9,15-18H2/b22-14-
InChIKeyXPVCCNDWCYTTCG-HMAPJEAMSA-N
XLogP3.95
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[(2R)-1-phenylmethoxypent-4-en-2-yl]oxyacetaldehyde
CID 144540878
N-methyl-2-[(2R)-1-phenylmethoxypent-4-en-2-yl]oxyethanimine
CID 144540879
[(2S)-1-phenylmethoxypent-4-en-2-yl] prop-2-enoate
CID 10514563
(2S)-N-benzyl-2,3-bis(phenylmethoxy)propan-1-imine oxide
CID 11394741
N-benzyl-2-(2-phenylbut-3-enoxy)ethanimine oxide
CID 14979687
N-[3-[(2R)-1-phenylmethoxypent-4-en-2-yl]oxypropyl]hydroxylamine
CID 166843275
[(2S)-2-fluoropent-4-enoxy]methylbenzene
CID 166140557
[(2R)-2-(iodomethyl)pent-4-enoxy]methylbenzene
CID 42611473
(2S,3S)-N-benzyl-1,2-bis(phenylmethoxy)hex-5-en-3-amine
CID 101218139
1-phenylmethoxypent-4-en-2-ylhydrazine
CID 131026578
octa-1,7-dien-4-yloxymethylbenzene
CID 90067703
(E,5R)-5-[(2E)-2-hydroxyiminoethoxy]-6-phenylmethoxyhex-2-en-1-ol
CID 134967032

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1-phenylmethoxypent-4-en-2-yloxy)ethanimine oxide?
The IUPAC name of N-benzyl-2-(1-phenylmethoxypent-4-en-2-yloxy)ethanimine oxide (CID 14979664) is N-benzyl-2-(1-phenylmethoxypent-4-en-2-yloxy)ethanimine oxide.
What is the SMILES notation for N-benzyl-2-(1-phenylmethoxypent-4-en-2-yloxy)ethanimine oxide?
The canonical SMILES for N-benzyl-2-(1-phenylmethoxypent-4-en-2-yloxy)ethanimine oxide is C=CCC(COCc1ccccc1)OC/C=[N+](\[O-])Cc1ccccc1.
What is the InChIKey of N-benzyl-2-(1-phenylmethoxypent-4-en-2-yloxy)ethanimine oxide?
The InChIKey is XPVCCNDWCYTTCG-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H25NO3/c1-2-9-21(18-24-17-20-12-7-4-8-13-20)25-15-14-22(23)16-19-10-5-3-6-11-19/h2-8,10-14,21H,1,9,15-18H2/b22-14-.
What are the key properties of N-benzyl-2-(1-phenylmethoxypent-4-en-2-yloxy)ethanimine oxide?
N-benzyl-2-(1-phenylmethoxypent-4-en-2-yloxy)ethanimine oxide has a molecular weight of 339.44 g/mol, XLogP of 3.95, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1-phenylmethoxypent-4-en-2-yloxy)ethanimine oxide is sourced from PubChem (CID 14979664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).