3-[[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]methyl]pentan-3-ol

C15H23NO4 — CID 114494193

IUPAC3-[[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]methyl]pentan-3-ol
SMILESCCC(O)(CC)COc1cc(OC)ccc1/C(C)=N/O
InChIInChI=1S/C15H23NO4/c1-5-15(17,6-2)10-20-14-9-12(19-4)7-8-13(14)11(3)16-18/h7-9,17-18H,5-6,10H2,1-4H3/b16-11+
InChIKeyWBMIUVQDEGDSJQ-LFIBNONCSA-N
MW281.35 g/mol
LogP2.82
Rot. Bonds7

About 3-[[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]methyl]pentan-3-ol

3-[[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]methyl]pentan-3-ol (PubChem CID 114494193) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-[[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]methyl]pentan-3-ol
PubChem CID114494193
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3-[[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]methyl]pentan-3-ol
SMILESCCC(O)(CC)COc1cc(OC)ccc1/C(C)=N/O
InChIInChI=1S/C15H23NO4/c1-5-15(17,6-2)10-20-14-9-12(19-4)7-8-13(14)11(3)16-18/h7-9,17-18H,5-6,10H2,1-4H3/b16-11+
InChIKeyWBMIUVQDEGDSJQ-LFIBNONCSA-N
XLogP2.82
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[1-[2-(2,2-difluoroethoxy)-4-methoxyphenyl]ethylidene]hydroxylamine
CID 82001759
5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]pentan-1-ol
CID 82001458
(NE)-N-[1-[4-methoxy-2-(2-methylpentoxy)phenyl]ethylidene]hydroxylamine
CID 82001926
(NE)-N-[1-(4-methoxy-2-propan-2-yloxyphenyl)ethylidene]hydroxylamine
CID 82001380
(NE)-N-[1-[2-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]ethylidene]hydroxylamine
CID 82003192
5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]-2,2-dimethylpentanenitrile
CID 82002620
1-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5-methylphenoxy]-2-methylpropan-2-ol
CID 55245338
(NE)-N-[1-[4-methoxy-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethylidene]hydroxylamine
CID 82002244
2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenol
CID 137082808
(NE)-N-[1-(2-cyclopentyloxy-4-methoxyphenyl)ethylidene]hydroxylamine
CID 82001227
1-(2,4-dimethoxyphenyl)-N-[1-(2,4-dimethoxyphenyl)ethylideneamino]ethanimine
CID 1032559
(NE)-N-[1-[4-methoxy-2-(oxolan-2-ylmethoxy)phenyl]ethylidene]hydroxylamine
CID 82001539

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]methyl]pentan-3-ol?
The IUPAC name of 3-[[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]methyl]pentan-3-ol (CID 114494193) is 3-[[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]methyl]pentan-3-ol?
The canonical SMILES for 3-[[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]methyl]pentan-3-ol is CCC(O)(CC)COc1cc(OC)ccc1/C(C)=N/O.
What is the InChIKey of 3-[[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]methyl]pentan-3-ol?
The InChIKey is WBMIUVQDEGDSJQ-LFIBNONCSA-N. The full InChI is InChI=1S/C15H23NO4/c1-5-15(17,6-2)10-20-14-9-12(19-4)7-8-13(14)11(3)16-18/h7-9,17-18H,5-6,10H2,1-4H3/b16-11+.
What are the key properties of 3-[[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]methyl]pentan-3-ol?
3-[[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]methyl]pentan-3-ol has a molecular weight of 281.35 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]methyl]pentan-3-ol is sourced from PubChem (CID 114494193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).