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

C11H15N3O3 — CID 112578045

IUPACmethyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate
SMILESCNC(=O)CNc1c(N)cccc1C(=O)OC
InChIInChI=1S/C11H15N3O3/c1-13-9(15)6-14-10-7(11(16)17-2)4-3-5-8(10)12/h3-5,14H,6,12H2,1-2H3,(H,13,15)
InChIKeyMLKPDUBJZJBSNA-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.21
Rot. Bonds4

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

methyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate (PubChem CID 112578045) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is methyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate
PubChem CID112578045
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Namemethyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate
SMILESCNC(=O)CNc1c(N)cccc1C(=O)OC
InChIInChI=1S/C11H15N3O3/c1-13-9(15)6-14-10-7(11(16)17-2)4-3-5-8(10)12/h3-5,14H,6,12H2,1-2H3,(H,13,15)
InChIKeyMLKPDUBJZJBSNA-UHFFFAOYSA-N
XLogP0.21
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzamide
CID 112578046
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
methyl 3-amino-2-(benzylamino)benzoate
CID 112577696
methyl 3-amino-2-(furan-2-ylmethylamino)benzoate
CID 112577605
methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate
CID 112578985
methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate
CID 113488180
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 3-amino-2-[3-(diethylamino)propylamino]benzoate
CID 115933991
methyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate
CID 115935289
methyl 3-amino-2-(2,6-dichloroanilino)benzoate
CID 115935177
methyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 112578761
ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 113332560

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate (CID 112578045) is methyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate is CNC(=O)CNc1c(N)cccc1C(=O)OC.
What is the InChIKey of methyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate?
The InChIKey is MLKPDUBJZJBSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-13-9(15)6-14-10-7(11(16)17-2)4-3-5-8(10)12/h3-5,14H,6,12H2,1-2H3,(H,13,15).
What are the key properties of methyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate?
methyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate has a molecular weight of 237.26 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 112578045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).