[(E)-(3,3-dimethyl-4-oxo-4-phenylbutan-2-ylidene)amino]urea

C13H17N3O2 — CID 12654611

IUPAC[(E)-(3,3-dimethyl-4-oxo-4-phenylbutan-2-ylidene)amino]urea
SMILESC/C(=N\NC(N)=O)C(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C13H17N3O2/c1-9(15-16-12(14)18)13(2,3)11(17)10-7-5-4-6-8-10/h4-8H,1-3H3,(H3,14,16,18)/b15-9+
InChIKeyHMCSBZAYYHAVEQ-OQLLNIDSSA-N
MW247.30 g/mol
LogP1.94
Rot. Bonds4

About [(E)-(3,3-dimethyl-4-oxo-4-phenylbutan-2-ylidene)amino]urea

[(E)-(3,3-dimethyl-4-oxo-4-phenylbutan-2-ylidene)amino]urea (PubChem CID 12654611) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is [(E)-(3,3-dimethyl-4-oxo-4-phenylbutan-2-ylidene)amino]urea.

Molecular Properties

Compound Name[(E)-(3,3-dimethyl-4-oxo-4-phenylbutan-2-ylidene)amino]urea
PubChem CID12654611
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name[(E)-(3,3-dimethyl-4-oxo-4-phenylbutan-2-ylidene)amino]urea
SMILESC/C(=N\NC(N)=O)C(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C13H17N3O2/c1-9(15-16-12(14)18)13(2,3)11(17)10-7-5-4-6-8-10/h4-8H,1-3H3,(H3,14,16,18)/b15-9+
InChIKeyHMCSBZAYYHAVEQ-OQLLNIDSSA-N
XLogP1.94
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(Z)-(2-methyl-2-phenoxy-1-phenylpropylidene)amino]urea
CID 6158288
[(2-methyl-1-phenylpropylidene)amino]urea
CID 73200660
4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid
CID 155250087
[(1,1,1-trifluoro-4-phenylpent-3-en-2-ylidene)amino]urea
CID 78146161
4-(carbamoylhydrazinylidene)-4-phenylbutanoic acid
CID 131861254
[1-(4-tert-butylphenyl)ethylideneamino]urea
CID 5041387
[[2-(carbamoylhydrazinylidene)-1-phenylethylidene]amino]urea
CID 6803115
N-[(E)-(1-bromo-1,1-difluoropropan-2-ylidene)amino]benzamide
CID 167523986
2-methyl-2-[(2-methyl-1-oxo-1-phenylpropan-2-yl)diazenyl]-1-phenylpropan-1-one
CID 12576841
N-(diaminomethylideneamino)benzamide;hydrochloride
CID 156587607
[(E)-(3-methoxy-3-methylbutan-2-ylidene)amino]urea
CID 122235607
[(E)-(3,3-dichloro-1-phenylprop-2-enylidene)amino]urea
CID 12677235

Frequently Asked Questions

What is the IUPAC name of [(E)-(3,3-dimethyl-4-oxo-4-phenylbutan-2-ylidene)amino]urea?
The IUPAC name of [(E)-(3,3-dimethyl-4-oxo-4-phenylbutan-2-ylidene)amino]urea (CID 12654611) is [(E)-(3,3-dimethyl-4-oxo-4-phenylbutan-2-ylidene)amino]urea.
What is the SMILES notation for [(E)-(3,3-dimethyl-4-oxo-4-phenylbutan-2-ylidene)amino]urea?
The canonical SMILES for [(E)-(3,3-dimethyl-4-oxo-4-phenylbutan-2-ylidene)amino]urea is C/C(=N\NC(N)=O)C(C)(C)C(=O)c1ccccc1.
What is the InChIKey of [(E)-(3,3-dimethyl-4-oxo-4-phenylbutan-2-ylidene)amino]urea?
The InChIKey is HMCSBZAYYHAVEQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(15-16-12(14)18)13(2,3)11(17)10-7-5-4-6-8-10/h4-8H,1-3H3,(H3,14,16,18)/b15-9+.
What are the key properties of [(E)-(3,3-dimethyl-4-oxo-4-phenylbutan-2-ylidene)amino]urea?
[(E)-(3,3-dimethyl-4-oxo-4-phenylbutan-2-ylidene)amino]urea has a molecular weight of 247.30 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,3-dimethyl-4-oxo-4-phenylbutan-2-ylidene)amino]urea is sourced from PubChem (CID 12654611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).