[N'-(3-methyl-1-oxobutan-2-yl)carbamimidoyl] benzenecarboximidate

C13H17N3O2 — CID 143524552

IUPAC[N'-(3-methyl-1-oxobutan-2-yl)carbamimidoyl] benzenecarboximidate
SMILES[H]/N=C(/O/C(N)=N/C(C=O)C(C)C)c1ccccc1
InChIInChI=1S/C13H17N3O2/c1-9(2)11(8-17)16-13(15)18-12(14)10-6-4-3-5-7-10/h3-9,11,14H,1-2H3,(H2,15,16)/b14-12+
InChIKeyPICAGTIBQCNFMI-WYMLVPIESA-N
MW247.30 g/mol
LogP1.57
Rot. Bonds4

About [N'-(3-methyl-1-oxobutan-2-yl)carbamimidoyl] benzenecarboximidate

[N'-(3-methyl-1-oxobutan-2-yl)carbamimidoyl] benzenecarboximidate (PubChem CID 143524552) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is [N'-(3-methyl-1-oxobutan-2-yl)carbamimidoyl] benzenecarboximidate.

Molecular Properties

Compound Name[N'-(3-methyl-1-oxobutan-2-yl)carbamimidoyl] benzenecarboximidate
PubChem CID143524552
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name[N'-(3-methyl-1-oxobutan-2-yl)carbamimidoyl] benzenecarboximidate
SMILES[H]/N=C(/O/C(N)=N/C(C=O)C(C)C)c1ccccc1
InChIInChI=1S/C13H17N3O2/c1-9(2)11(8-17)16-13(15)18-12(14)10-6-4-3-5-7-10/h3-9,11,14H,1-2H3,(H2,15,16)/b14-12+
InChIKeyPICAGTIBQCNFMI-WYMLVPIESA-N
XLogP1.57
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethanimidoyl benzenecarboximidate
CID 130459009
bis(benzenecarboximidoyl) oxalate
CID 174616072
phenylcarbamoyl benzenecarboximidate
CID 142010555
2-phenylpropanimidoyl 3-methoxybenzenecarboximidate
CID 142004050
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83082781
benzamide;2,3-dimethylbutane
CID 162214835
(4-imino-4-phenylbutan-2-yl) formate
CID 174425924
ethyl 4-(2-phenylethenyl)benzenecarboximidate;hydrochloride
CID 70566768
(cyclopentylideneamino) benzenecarboximidate
CID 6397591
2-methoxyethyl benzenecarboximidate
CID 134844394
benzenecarboximidamide;propanoic acid
CID 159833627
2,2,2-trifluoroethyl benzenecarboximidate
CID 102041341

Frequently Asked Questions

What is the IUPAC name of [N'-(3-methyl-1-oxobutan-2-yl)carbamimidoyl] benzenecarboximidate?
The IUPAC name of [N'-(3-methyl-1-oxobutan-2-yl)carbamimidoyl] benzenecarboximidate (CID 143524552) is [N'-(3-methyl-1-oxobutan-2-yl)carbamimidoyl] benzenecarboximidate.
What is the SMILES notation for [N'-(3-methyl-1-oxobutan-2-yl)carbamimidoyl] benzenecarboximidate?
The canonical SMILES for [N'-(3-methyl-1-oxobutan-2-yl)carbamimidoyl] benzenecarboximidate is [H]/N=C(/O/C(N)=N/C(C=O)C(C)C)c1ccccc1.
What is the InChIKey of [N'-(3-methyl-1-oxobutan-2-yl)carbamimidoyl] benzenecarboximidate?
The InChIKey is PICAGTIBQCNFMI-WYMLVPIESA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(2)11(8-17)16-13(15)18-12(14)10-6-4-3-5-7-10/h3-9,11,14H,1-2H3,(H2,15,16)/b14-12+.
What are the key properties of [N'-(3-methyl-1-oxobutan-2-yl)carbamimidoyl] benzenecarboximidate?
[N'-(3-methyl-1-oxobutan-2-yl)carbamimidoyl] benzenecarboximidate has a molecular weight of 247.30 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(3-methyl-1-oxobutan-2-yl)carbamimidoyl] benzenecarboximidate is sourced from PubChem (CID 143524552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).