3-chloro-N-diazenyl-N-(3-oxo-3-phenylpropyl)benzenecarboximidamide

C16H15ClN4O — CID 89376126

IUPAC3-chloro-N-diazenyl-N-(3-oxo-3-phenylpropyl)benzenecarboximidamide
SMILES[H]/N=C(/c1cccc(Cl)c1)N(CCC(=O)c1ccccc1)/N=N/[H]
InChIInChI=1S/C16H15ClN4O/c17-14-8-4-7-13(11-14)16(18)21(20-19)10-9-15(22)12-5-2-1-3-6-12/h1-8,11,18-19H,9-10H2/b18-16-,20-19+
InChIKeyOBTNEZWLRCNBGV-KNCPBYNISA-N
MW314.78 g/mol
LogP4.19
Rot. Bonds6

About 3-chloro-N-diazenyl-N-(3-oxo-3-phenylpropyl)benzenecarboximidamide

3-chloro-N-diazenyl-N-(3-oxo-3-phenylpropyl)benzenecarboximidamide (PubChem CID 89376126) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is 3-chloro-N-diazenyl-N-(3-oxo-3-phenylpropyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N-diazenyl-N-(3-oxo-3-phenylpropyl)benzenecarboximidamide
PubChem CID89376126
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC Name3-chloro-N-diazenyl-N-(3-oxo-3-phenylpropyl)benzenecarboximidamide
SMILES[H]/N=C(/c1cccc(Cl)c1)N(CCC(=O)c1ccccc1)/N=N/[H]
InChIInChI=1S/C16H15ClN4O/c17-14-8-4-7-13(11-14)16(18)21(20-19)10-9-15(22)12-5-2-1-3-6-12/h1-8,11,18-19H,9-10H2/b18-16-,20-19+
InChIKeyOBTNEZWLRCNBGV-KNCPBYNISA-N
XLogP4.19
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-diazenyl-N-(3-oxo-3-phenylpropyl)-1,3-benzodioxole-5-carboximidamide
CID 89376125
4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid
CID 54241636
benzoic acid;3-chlorobenzoic acid
CID 162034638
2-(benzenesulfinyl)-1-(3-chlorophenyl)ethanone
CID 64636282
1-(3-chlorophenyl)-3-[propan-2-yl(propyl)amino]propan-1-one
CID 62630366
1-(3-chlorophenyl)-3-[2-ethoxyethyl(methyl)amino]propan-1-one
CID 81073777
1-(3-chlorophenyl)-3-[ethyl(2-methylpropyl)amino]propan-1-one
CID 62631217
1-(3-chlorophenyl)-3-(4-fluoro-N-methylanilino)propan-1-one
CID 62629866
4-(3-chlorophenyl)sulfinyl-1-phenylbutan-1-one
CID 64635675
2-(chloroamino)-1-(3-chlorophenyl)ethanone
CID 126496293
1-(3-chlorophenyl)-3-[furan-2-ylmethyl(methyl)amino]propan-1-one
CID 62629516
3-chlorobenzoic acid;3-iminoisoindol-1-amine
CID 23223243

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-diazenyl-N-(3-oxo-3-phenylpropyl)benzenecarboximidamide?
The IUPAC name of 3-chloro-N-diazenyl-N-(3-oxo-3-phenylpropyl)benzenecarboximidamide (CID 89376126) is 3-chloro-N-diazenyl-N-(3-oxo-3-phenylpropyl)benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N-diazenyl-N-(3-oxo-3-phenylpropyl)benzenecarboximidamide?
The canonical SMILES for 3-chloro-N-diazenyl-N-(3-oxo-3-phenylpropyl)benzenecarboximidamide is [H]/N=C(/c1cccc(Cl)c1)N(CCC(=O)c1ccccc1)/N=N/[H].
What is the InChIKey of 3-chloro-N-diazenyl-N-(3-oxo-3-phenylpropyl)benzenecarboximidamide?
The InChIKey is OBTNEZWLRCNBGV-KNCPBYNISA-N. The full InChI is InChI=1S/C16H15ClN4O/c17-14-8-4-7-13(11-14)16(18)21(20-19)10-9-15(22)12-5-2-1-3-6-12/h1-8,11,18-19H,9-10H2/b18-16-,20-19+.
What are the key properties of 3-chloro-N-diazenyl-N-(3-oxo-3-phenylpropyl)benzenecarboximidamide?
3-chloro-N-diazenyl-N-(3-oxo-3-phenylpropyl)benzenecarboximidamide has a molecular weight of 314.78 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-diazenyl-N-(3-oxo-3-phenylpropyl)benzenecarboximidamide is sourced from PubChem (CID 89376126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).