N-diazenyl-N-(3-oxo-3-phenylpropyl)-1,3-benzodioxole-5-carboximidamide

C17H16N4O3 — CID 89376125

IUPACN-diazenyl-N-(3-oxo-3-phenylpropyl)-1,3-benzodioxole-5-carboximidamide
SMILES[H]/N=C(/c1ccc2c(c1)OCO2)N(CCC(=O)c1ccccc1)/N=N/[H]
InChIInChI=1S/C17H16N4O3/c18-17(13-6-7-15-16(10-13)24-11-23-15)21(20-19)9-8-14(22)12-4-2-1-3-5-12/h1-7,10,18-19H,8-9,11H2/b18-17-,20-19+
InChIKeyAVYQFAQRVFZVGM-SCMBIPALSA-N
MW324.34 g/mol
LogP3.26
Rot. Bonds6

About N-diazenyl-N-(3-oxo-3-phenylpropyl)-1,3-benzodioxole-5-carboximidamide

N-diazenyl-N-(3-oxo-3-phenylpropyl)-1,3-benzodioxole-5-carboximidamide (PubChem CID 89376125) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-diazenyl-N-(3-oxo-3-phenylpropyl)-1,3-benzodioxole-5-carboximidamide.

Molecular Properties

Compound NameN-diazenyl-N-(3-oxo-3-phenylpropyl)-1,3-benzodioxole-5-carboximidamide
PubChem CID89376125
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC NameN-diazenyl-N-(3-oxo-3-phenylpropyl)-1,3-benzodioxole-5-carboximidamide
SMILES[H]/N=C(/c1ccc2c(c1)OCO2)N(CCC(=O)c1ccccc1)/N=N/[H]
InChIInChI=1S/C17H16N4O3/c18-17(13-6-7-15-16(10-13)24-11-23-15)21(20-19)9-8-14(22)12-4-2-1-3-5-12/h1-7,10,18-19H,8-9,11H2/b18-17-,20-19+
InChIKeyAVYQFAQRVFZVGM-SCMBIPALSA-N
XLogP3.26
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-diazenyl-N-(3-oxo-3-phenylpropyl)benzenecarboximidamide
CID 89376126
(3Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxyiminopropanoic acid
CID 170871582
4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid
CID 43090104
1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione
CID 175530623
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
1,3-benzodioxole-5-carboxamide;benzoic acid
CID 175362662
4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide
CID 82083843
2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone
CID 159306695
(E)-2-(1,3-benzodioxole-5-carboximidoyl)-3-hydroxybut-2-enoic acid
CID 143383491
1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane
CID 144689380
phenacyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883743
1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90354573

Frequently Asked Questions

What is the IUPAC name of N-diazenyl-N-(3-oxo-3-phenylpropyl)-1,3-benzodioxole-5-carboximidamide?
The IUPAC name of N-diazenyl-N-(3-oxo-3-phenylpropyl)-1,3-benzodioxole-5-carboximidamide (CID 89376125) is N-diazenyl-N-(3-oxo-3-phenylpropyl)-1,3-benzodioxole-5-carboximidamide.
What is the SMILES notation for N-diazenyl-N-(3-oxo-3-phenylpropyl)-1,3-benzodioxole-5-carboximidamide?
The canonical SMILES for N-diazenyl-N-(3-oxo-3-phenylpropyl)-1,3-benzodioxole-5-carboximidamide is [H]/N=C(/c1ccc2c(c1)OCO2)N(CCC(=O)c1ccccc1)/N=N/[H].
What is the InChIKey of N-diazenyl-N-(3-oxo-3-phenylpropyl)-1,3-benzodioxole-5-carboximidamide?
The InChIKey is AVYQFAQRVFZVGM-SCMBIPALSA-N. The full InChI is InChI=1S/C17H16N4O3/c18-17(13-6-7-15-16(10-13)24-11-23-15)21(20-19)9-8-14(22)12-4-2-1-3-5-12/h1-7,10,18-19H,8-9,11H2/b18-17-,20-19+.
What are the key properties of N-diazenyl-N-(3-oxo-3-phenylpropyl)-1,3-benzodioxole-5-carboximidamide?
N-diazenyl-N-(3-oxo-3-phenylpropyl)-1,3-benzodioxole-5-carboximidamide has a molecular weight of 324.34 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-diazenyl-N-(3-oxo-3-phenylpropyl)-1,3-benzodioxole-5-carboximidamide is sourced from PubChem (CID 89376125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).