2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(4-phenylbutan-2-yl)acetamide

C20H22N2O4 — CID 4858541

IUPAC2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(4-phenylbutan-2-yl)acetamide
SMILESCC(CCc1ccccc1)NC(=O)CON=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O4/c1-15(7-8-16-5-3-2-4-6-16)22-20(23)13-26-21-12-17-9-10-18-19(11-17)25-14-24-18/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,22,23)
InChIKeyQAAKUZIEWFVTHI-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.90
Rot. Bonds8

About 2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(4-phenylbutan-2-yl)acetamide

2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 4858541) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(4-phenylbutan-2-yl)acetamide
PubChem CID4858541
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(4-phenylbutan-2-yl)acetamide
SMILESCC(CCc1ccccc1)NC(=O)CON=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O4/c1-15(7-8-16-5-3-2-4-6-16)22-20(23)13-26-21-12-17-9-10-18-19(11-17)25-14-24-18/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,22,23)
InChIKeyQAAKUZIEWFVTHI-UHFFFAOYSA-N
XLogP2.90
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxy-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7919102
1-(1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine
CID 57207956
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51969580
2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(4-ethoxyphenyl)acetamide
CID 2695601
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454865
N-(1,3-benzodioxol-5-yl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705267
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705208
(1,3-benzodioxol-5-ylmethylideneamino) benzoate
CID 2818079
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2436876
1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide
CID 90512780
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(2-ethylphenoxy)acetamide
CID 19182935
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(4-phenylbutan-2-yl)acetamide (CID 4858541) is 2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(4-phenylbutan-2-yl)acetamide is CC(CCc1ccccc1)NC(=O)CON=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is QAAKUZIEWFVTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-15(7-8-16-5-3-2-4-6-16)22-20(23)13-26-21-12-17-9-10-18-19(11-17)25-14-24-18/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(4-phenylbutan-2-yl)acetamide?
2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 354.41 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 4858541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).