methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate

C12H17N3O3 — CID 113332567

IUPACmethyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCC(=O)N(C)C)c1N
InChIInChI=1S/C12H17N3O3/c1-15(2)10(16)7-14-9-6-4-5-8(11(9)13)12(17)18-3/h4-6,14H,7,13H2,1-3H3
InChIKeyAVGSCZQNBJOULI-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.56
Rot. Bonds4

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

methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate (PubChem CID 113332567) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate
PubChem CID113332567
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCC(=O)N(C)C)c1N
InChIInChI=1S/C12H17N3O3/c1-15(2)10(16)7-14-9-6-4-5-8(11(9)13)12(17)18-3/h4-6,14H,7,13H2,1-3H3
InChIKeyAVGSCZQNBJOULI-UHFFFAOYSA-N
XLogP0.56
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.56
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 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate
CID 83115197
methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate
CID 106900672
methyl 2-amino-3-(2-ethoxypropylamino)benzoate
CID 113478138
2-(2-aminoanilino)-N,N-dimethylacetamide
CID 43310935
ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 113332560
methyl 2-amino-3-(2-sulfamoylethylamino)benzoate
CID 115544871
methyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate
CID 114117474
ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 115544909
methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate
CID 113332550
methyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate
CID 115544524
methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate
CID 115545001
methyl 2-amino-3-(2-ethylanilino)benzoate
CID 115544520

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate (CID 113332567) is methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate is COC(=O)c1cccc(NCC(=O)N(C)C)c1N.
What is the InChIKey of methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate?
The InChIKey is AVGSCZQNBJOULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-15(2)10(16)7-14-9-6-4-5-8(11(9)13)12(17)18-3/h4-6,14H,7,13H2,1-3H3.
What are the key properties of methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate?
methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate has a molecular weight of 251.29 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 113332567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).