methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate

C11H14N2O4 — CID 106955114

IUPACmethyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate
SMILESCNC(=O)COc1cc(N)ccc1C(=O)OC
InChIInChI=1S/C11H14N2O4/c1-13-10(14)6-17-9-5-7(12)3-4-8(9)11(15)16-2/h3-5H,6,12H2,1-2H3,(H,13,14)
InChIKeyLFSJJFZFOZOASR-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.18
Rot. Bonds4

About methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate

methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate (PubChem CID 106955114) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate
PubChem CID106955114
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Namemethyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate
SMILESCNC(=O)COc1cc(N)ccc1C(=O)OC
InChIInChI=1S/C11H14N2O4/c1-13-10(14)6-17-9-5-7(12)3-4-8(9)11(15)16-2/h3-5H,6,12H2,1-2H3,(H,13,14)
InChIKeyLFSJJFZFOZOASR-UHFFFAOYSA-N
XLogP0.18
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-2-[2-(diethylamino)-2-oxoethoxy]benzoate
CID 106954939
methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate
CID 106955001
methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate
CID 106955056
ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethoxy]benzoate
CID 106955362
methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate
CID 106954975
methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate
CID 106955007
methyl 4-amino-2-(pyridin-4-ylmethoxy)benzoate
CID 106955044
4-amino-2-[2-(tert-butylamino)-2-oxoethoxy]benzoic acid
CID 106954735
4-amino-2-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid
CID 106954846
methyl 4-amino-2-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
CID 106955156
methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate
CID 89468662
4-amino-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]benzamide
CID 106955522

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate (CID 106955114) is methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate is CNC(=O)COc1cc(N)ccc1C(=O)OC.
What is the InChIKey of methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate?
The InChIKey is LFSJJFZFOZOASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-13-10(14)6-17-9-5-7(12)3-4-8(9)11(15)16-2/h3-5H,6,12H2,1-2H3,(H,13,14).
What are the key properties of methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate?
methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate has a molecular weight of 238.24 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 106955114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).