2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-prop-2-ynylacetamide

C13H14N2O3 — CID 24705629

IUPAC2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cccc(/C(C)=N/O)c1
InChIInChI=1S/C13H14N2O3/c1-3-7-14-13(16)9-18-12-6-4-5-11(8-12)10(2)15-17/h1,4-6,8,17H,7,9H2,2H3,(H,14,16)/b15-10+
InChIKeyJBJJLFYSZBETQB-XNTDXEJSSA-N
MW246.27 g/mol
LogP1.01
Rot. Bonds5

About 2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-prop-2-ynylacetamide

2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-prop-2-ynylacetamide (PubChem CID 24705629) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-prop-2-ynylacetamide
PubChem CID24705629
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cccc(/C(C)=N/O)c1
InChIInChI=1S/C13H14N2O3/c1-3-7-14-13(16)9-18-12-6-4-5-11(8-12)10(2)15-17/h1,4-6,8,17H,7,9H2,2H3,(H,14,16)/b15-10+
InChIKeyJBJJLFYSZBETQB-XNTDXEJSSA-N
XLogP1.01
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 9008020
2-[3-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 55188631
2-[3-[(1S)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 78933475
4-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzoic acid
CID 24710947
3-(2-methoxyethoxy)-N-prop-2-ynylbenzamide
CID 60567441
diethyl 5-[2-oxo-2-(prop-2-ynylamino)ethoxy]benzene-1,3-dicarboxylate
CID 8886180
4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]butanenitrile
CID 24704400
2-(4-bromo-3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 65202721
2-(3-acetylphenoxy)-N-(3-hydroxypropyl)acetamide
CID 78855114
(NE)-N-[1-[3-(2-ethoxyethoxy)phenyl]ethylidene]hydroxylamine
CID 43457228
N-[1-(3-decoxyphenyl)ethylidene]hydroxylamine
CID 76999592
(NE)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethylidene]hydroxylamine
CID 24701950

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-prop-2-ynylacetamide (CID 24705629) is 2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COc1cccc(/C(C)=N/O)c1.
What is the InChIKey of 2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-prop-2-ynylacetamide?
The InChIKey is JBJJLFYSZBETQB-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-7-14-13(16)9-18-12-6-4-5-11(8-12)10(2)15-17/h1,4-6,8,17H,7,9H2,2H3,(H,14,16)/b15-10+.
What are the key properties of 2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-prop-2-ynylacetamide?
2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-prop-2-ynylacetamide has a molecular weight of 246.27 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 24705629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).