methyl 4-amino-3-[2-(dimethylamino)-2-oxoethoxy]benzoate

C12H16N2O4 — CID 43380196

IUPACmethyl 4-amino-3-[2-(dimethylamino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(N)c(OCC(=O)N(C)C)c1
InChIInChI=1S/C12H16N2O4/c1-14(2)11(15)7-18-10-6-8(12(16)17-3)4-5-9(10)13/h4-6H,7,13H2,1-3H3
InChIKeyUJTLDFFZCQIINL-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.52
Rot. Bonds4

About methyl 4-amino-3-[2-(dimethylamino)-2-oxoethoxy]benzoate

methyl 4-amino-3-[2-(dimethylamino)-2-oxoethoxy]benzoate (PubChem CID 43380196) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 4-amino-3-[2-(dimethylamino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[2-(dimethylamino)-2-oxoethoxy]benzoate
PubChem CID43380196
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 4-amino-3-[2-(dimethylamino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(N)c(OCC(=O)N(C)C)c1
InChIInChI=1S/C12H16N2O4/c1-14(2)11(15)7-18-10-6-8(12(16)17-3)4-5-9(10)13/h4-6H,7,13H2,1-3H3
InChIKeyUJTLDFFZCQIINL-UHFFFAOYSA-N
XLogP0.52
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-(2-methoxy-2-oxoethoxy)benzoate
CID 43380203
methyl 4-amino-3-(3-ethoxypropoxy)benzoate
CID 65180377
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-nonoxybenzoate
CID 43380216
methyl 4-amino-3-cyclopropyloxybenzoate
CID 134284521
methyl 4-amino-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzoate
CID 112588482
2-(2-amino-4-methoxyphenoxy)-N,N-dimethylacetamide
CID 16771171
methyl 4-amino-3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]benzoate
CID 139932775
methyl 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522
methyl 4-amino-3-[(4-chlorophenyl)methoxy]benzoate
CID 43380184
methyl 4-amino-3-[(4-methoxyphenyl)methoxy]benzoate
CID 43380178

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[2-(dimethylamino)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-amino-3-[2-(dimethylamino)-2-oxoethoxy]benzoate (CID 43380196) is methyl 4-amino-3-[2-(dimethylamino)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-amino-3-[2-(dimethylamino)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-amino-3-[2-(dimethylamino)-2-oxoethoxy]benzoate is COC(=O)c1ccc(N)c(OCC(=O)N(C)C)c1.
What is the InChIKey of methyl 4-amino-3-[2-(dimethylamino)-2-oxoethoxy]benzoate?
The InChIKey is UJTLDFFZCQIINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14(2)11(15)7-18-10-6-8(12(16)17-3)4-5-9(10)13/h4-6H,7,13H2,1-3H3.
What are the key properties of methyl 4-amino-3-[2-(dimethylamino)-2-oxoethoxy]benzoate?
methyl 4-amino-3-[2-(dimethylamino)-2-oxoethoxy]benzoate has a molecular weight of 252.27 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[2-(dimethylamino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 43380196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).