[2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate

C18H18N2O5 — CID 8678252

IUPAC[2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C18H18N2O5/c1-12-4-2-3-5-15(12)20-17(22)11-25-18(23)13-6-8-14(9-7-13)24-10-16(19)21/h2-9H,10-11H2,1H3,(H2,19,21)(H,20,22)
InChIKeyKCRXOWDCNNUDSB-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.65
Rot. Bonds7

About [2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate

[2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate (PubChem CID 8678252) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
PubChem CID8678252
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C18H18N2O5/c1-12-4-2-3-5-15(12)20-17(22)11-25-18(23)13-6-8-14(9-7-13)24-10-16(19)21/h2-9H,10-11H2,1H3,(H2,19,21)(H,20,22)
InChIKeyKCRXOWDCNNUDSB-UHFFFAOYSA-N
XLogP1.65
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678370
[2-(2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2378879
[2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538290
[2-(2-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7240216
2-(4-methylphenoxy)-N-(2-methylphenyl)acetamide
CID 836156
[2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate
CID 19059156
N,N-diethyl-4-[2-(2-methylanilino)-2-oxoethoxy]benzamide
CID 18837658
[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
[2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548765
2-[4-(hydroxymethyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 28561557
[2-(2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628242
[2-(2-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2336459

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate (CID 8678252) is [2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate is Cc1ccccc1NC(=O)COC(=O)c1ccc(OCC(N)=O)cc1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is KCRXOWDCNNUDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-12-4-2-3-5-15(12)20-17(22)11-25-18(23)13-6-8-14(9-7-13)24-10-16(19)21/h2-9H,10-11H2,1H3,(H2,19,21)(H,20,22).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate?
[2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 342.35 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 8678252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).