[2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate

C17H16N2O3 — CID 134106610

IUPAC[2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate
SMILESCC(C)=NNC(=O)c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C17H16N2O3/c1-12(2)18-19-16(20)14-10-6-7-11-15(14)22-17(21)13-8-4-3-5-9-13/h3-11H,1-2H3,(H,19,20)
InChIKeyNGGGYLFONKFBMT-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.03
Rot. Bonds4

About [2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate

[2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate (PubChem CID 134106610) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is [2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate
PubChem CID134106610
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name[2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate
SMILESCC(C)=NNC(=O)c1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C17H16N2O3/c1-12(2)18-19-16(20)14-10-6-7-11-15(14)22-17(21)13-8-4-3-5-9-13/h3-11H,1-2H3,(H,19,20)
InChIKeyNGGGYLFONKFBMT-UHFFFAOYSA-N
XLogP3.03
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
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

2-phenylmethoxy-N-(propan-2-ylideneamino)benzamide
CID 5200532
(2-methylphenyl) 2-benzoyloxybenzoate
CID 21306244
[2-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 4085294
N-[(E)-1,1,1-trideuteriopropan-2-ylideneamino]benzamide
CID 175869908
[2-(1-methoxy-1-oxobut-2-en-2-yl)phenyl] benzoate
CID 57282242
N-[1-(2-hydroxy-3-methoxyphenyl)ethylideneamino]benzamide
CID 137118645
[2-[C-methyl-N-[(4-pyrrol-1-ylbenzoyl)amino]carbonimidoyl]phenyl] 4-chlorobenzoate
CID 4062894
2-methoxy-N-[(Z)-1-(4-methylphenyl)ethylideneamino]benzamide
CID 6152790
[2-(acetylcarbamoyl)phenyl] acetate
CID 12538006
N-[1-(4-methylphenyl)ethylideneamino]-2-phenylmethoxybenzamide
CID 4937869
2-methoxy-N-[[phenyl(pyridin-4-yl)methylidene]amino]benzamide;hydrochloride
CID 88671183
2-methoxy-N-(1-phenylpentylideneamino)benzamide
CID 4692149

Frequently Asked Questions

What is the IUPAC name of [2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate?
The IUPAC name of [2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate (CID 134106610) is [2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate.
What is the SMILES notation for [2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate?
The canonical SMILES for [2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate is CC(C)=NNC(=O)c1ccccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate?
The InChIKey is NGGGYLFONKFBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-12(2)18-19-16(20)14-10-6-7-11-15(14)22-17(21)13-8-4-3-5-9-13/h3-11H,1-2H3,(H,19,20).
What are the key properties of [2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate?
[2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate has a molecular weight of 296.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate is sourced from PubChem (CID 134106610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).