(3E)-4-imino-3-[(4-methylphenyl)hydrazinylidene]-4-phenylbutan-2-one

C17H17N3O — CID 11357944

IUPAC(3E)-4-imino-3-[(4-methylphenyl)hydrazinylidene]-4-phenylbutan-2-one
SMILES[H]/N=C(C(=N\Nc1ccc(C)cc1)/C(C)=O)\c1ccccc1
InChIInChI=1S/C17H17N3O/c1-12-8-10-15(11-9-12)19-20-17(13(2)21)16(18)14-6-4-3-5-7-14/h3-11,18-19H,1-2H3/b18-16+,20-17-
InChIKeyRDTMIVOCGKRCHC-MOKUSBMGSA-N
MW279.34 g/mol
LogP3.42
Rot. Bonds5

About (3E)-4-imino-3-[(4-methylphenyl)hydrazinylidene]-4-phenylbutan-2-one

(3E)-4-imino-3-[(4-methylphenyl)hydrazinylidene]-4-phenylbutan-2-one (PubChem CID 11357944) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is (3E)-4-imino-3-[(4-methylphenyl)hydrazinylidene]-4-phenylbutan-2-one.

Molecular Properties

Compound Name(3E)-4-imino-3-[(4-methylphenyl)hydrazinylidene]-4-phenylbutan-2-one
PubChem CID11357944
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name(3E)-4-imino-3-[(4-methylphenyl)hydrazinylidene]-4-phenylbutan-2-one
SMILES[H]/N=C(C(=N\Nc1ccc(C)cc1)/C(C)=O)\c1ccccc1
InChIInChI=1S/C17H17N3O/c1-12-8-10-15(11-9-12)19-20-17(13(2)21)16(18)14-6-4-3-5-7-14/h3-11,18-19H,1-2H3/b18-16+,20-17-
InChIKeyRDTMIVOCGKRCHC-MOKUSBMGSA-N
XLogP3.42
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide
CID 5397931
(E)-N-(4-methylphenyl)benzenecarbohydrazonoyl chloride
CID 11207300
(3Z,4Z)-3-hydroxyimino-4-[(4-methylphenyl)hydrazinylidene]pentan-2-one
CID 137278520
(3Z)-3-[(4-chlorophenyl)hydrazinylidene]-4-iminopentan-2-one
CID 101027976
N-[[(4-methylphenyl)-phenylmethylidene]amino]aniline
CID 78146288
(2E)-3-(4-methoxyphenyl)imino-2-[(4-methylphenyl)hydrazinylidene]-1-phenylbutan-1-one
CID 11315148
(3E)-3-[(4-chlorophenyl)hydrazinylidene]-4-(4-methylphenyl)iminopentan-2-one
CID 5466429
3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one
CID 154405896
N-[(E)-1,2-diphenylethylideneamino]-4-methylaniline
CID 135051683
(E,2Z)-2-[(4-methylphenyl)hydrazinylidene]-4-morpholin-4-yl-3-phenylbut-3-enoic acid
CID 21418474
N-(4-methylanilino)-2-oxopropanimidoyl cyanide
CID 563292
(2Z)-2-[(4-hydroxyphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide
CID 156630908

Frequently Asked Questions

What is the IUPAC name of (3E)-4-imino-3-[(4-methylphenyl)hydrazinylidene]-4-phenylbutan-2-one?
The IUPAC name of (3E)-4-imino-3-[(4-methylphenyl)hydrazinylidene]-4-phenylbutan-2-one (CID 11357944) is (3E)-4-imino-3-[(4-methylphenyl)hydrazinylidene]-4-phenylbutan-2-one.
What is the SMILES notation for (3E)-4-imino-3-[(4-methylphenyl)hydrazinylidene]-4-phenylbutan-2-one?
The canonical SMILES for (3E)-4-imino-3-[(4-methylphenyl)hydrazinylidene]-4-phenylbutan-2-one is [H]/N=C(C(=N\Nc1ccc(C)cc1)/C(C)=O)\c1ccccc1.
What is the InChIKey of (3E)-4-imino-3-[(4-methylphenyl)hydrazinylidene]-4-phenylbutan-2-one?
The InChIKey is RDTMIVOCGKRCHC-MOKUSBMGSA-N. The full InChI is InChI=1S/C17H17N3O/c1-12-8-10-15(11-9-12)19-20-17(13(2)21)16(18)14-6-4-3-5-7-14/h3-11,18-19H,1-2H3/b18-16+,20-17-.
What are the key properties of (3E)-4-imino-3-[(4-methylphenyl)hydrazinylidene]-4-phenylbutan-2-one?
(3E)-4-imino-3-[(4-methylphenyl)hydrazinylidene]-4-phenylbutan-2-one has a molecular weight of 279.34 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-imino-3-[(4-methylphenyl)hydrazinylidene]-4-phenylbutan-2-one is sourced from PubChem (CID 11357944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).