[4-[C-methyl-N-(N-methylanilino)carbonimidoyl]phenyl] acetate

C17H18N2O2 — CID 139783652

IUPAC[4-[C-methyl-N-(N-methylanilino)carbonimidoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)=NN(C)c2ccccc2)cc1
InChIInChI=1S/C17H18N2O2/c1-13(18-19(3)16-7-5-4-6-8-16)15-9-11-17(12-10-15)21-14(2)20/h4-12H,1-3H3
InChIKeyOOTONHIVWNWYKT-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.47
Rot. Bonds4

About [4-[C-methyl-N-(N-methylanilino)carbonimidoyl]phenyl] acetate

[4-[C-methyl-N-(N-methylanilino)carbonimidoyl]phenyl] acetate (PubChem CID 139783652) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is [4-[C-methyl-N-(N-methylanilino)carbonimidoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[C-methyl-N-(N-methylanilino)carbonimidoyl]phenyl] acetate
PubChem CID139783652
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name[4-[C-methyl-N-(N-methylanilino)carbonimidoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)=NN(C)c2ccccc2)cc1
InChIInChI=1S/C17H18N2O2/c1-13(18-19(3)16-7-5-4-6-8-16)15-9-11-17(12-10-15)21-14(2)20/h4-12H,1-3H3
InChIKeyOOTONHIVWNWYKT-UHFFFAOYSA-N
XLogP3.47
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[1-(1-methylpyridin-1-ium-4-yl)ethylideneamino]aniline
CID 71404149
[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl] acetate
CID 163460715
[4-(dimethylamino)phenyl] acetate
CID 586356
phenyl acetate;hydroiodide
CID 172788123
[4-(dimethylcarbamoyl)phenyl] acetate
CID 3357388
sodium;hydride;phenyl acetate
CID 159991718
lithium;hydride;phenyl acetate
CID 173276859
2-[methyl(phenyl)hydrazinylidene]propanedioic acid
CID 165345794
diphenyl carbonate;phenyl acetate
CID 90936233
phenoxybenzene;phenyl acetate
CID 159251324
[4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate
CID 71736094
[4-[C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]phenyl] acetate
CID 4506218

Frequently Asked Questions

What is the IUPAC name of [4-[C-methyl-N-(N-methylanilino)carbonimidoyl]phenyl] acetate?
The IUPAC name of [4-[C-methyl-N-(N-methylanilino)carbonimidoyl]phenyl] acetate (CID 139783652) is [4-[C-methyl-N-(N-methylanilino)carbonimidoyl]phenyl] acetate.
What is the SMILES notation for [4-[C-methyl-N-(N-methylanilino)carbonimidoyl]phenyl] acetate?
The canonical SMILES for [4-[C-methyl-N-(N-methylanilino)carbonimidoyl]phenyl] acetate is CC(=O)Oc1ccc(C(C)=NN(C)c2ccccc2)cc1.
What is the InChIKey of [4-[C-methyl-N-(N-methylanilino)carbonimidoyl]phenyl] acetate?
The InChIKey is OOTONHIVWNWYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-13(18-19(3)16-7-5-4-6-8-16)15-9-11-17(12-10-15)21-14(2)20/h4-12H,1-3H3.
What are the key properties of [4-[C-methyl-N-(N-methylanilino)carbonimidoyl]phenyl] acetate?
[4-[C-methyl-N-(N-methylanilino)carbonimidoyl]phenyl] acetate has a molecular weight of 282.34 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[C-methyl-N-(N-methylanilino)carbonimidoyl]phenyl] acetate is sourced from PubChem (CID 139783652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).