methyl 2-[(3-amino-5-methoxybenzoyl)-methylamino]acetate

C12H16N2O4 — CID 81090418

IUPACmethyl 2-[(3-amino-5-methoxybenzoyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cc(N)cc(OC)c1
InChIInChI=1S/C12H16N2O4/c1-14(7-11(15)18-3)12(16)8-4-9(13)6-10(5-8)17-2/h4-6H,7,13H2,1-3H3
InChIKeyFZBOKSVYWNVGDP-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.52
Rot. Bonds4

About methyl 2-[(3-amino-5-methoxybenzoyl)-methylamino]acetate

methyl 2-[(3-amino-5-methoxybenzoyl)-methylamino]acetate (PubChem CID 81090418) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 2-[(3-amino-5-methoxybenzoyl)-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-5-methoxybenzoyl)-methylamino]acetate
PubChem CID81090418
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 2-[(3-amino-5-methoxybenzoyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cc(N)cc(OC)c1
InChIInChI=1S/C12H16N2O4/c1-14(7-11(15)18-3)12(16)8-4-9(13)6-10(5-8)17-2/h4-6H,7,13H2,1-3H3
InChIKeyFZBOKSVYWNVGDP-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

3-amino-N-[3-(dimethylamino)propyl]-5-methoxy-N-methylbenzamide
CID 81092304
methyl 2-[(3-amino-5-methoxybenzoyl)amino]acetate
CID 81090884
3-amino-5-methoxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 81089891
3-amino-N-[2-(dimethylamino)ethyl]-5-methoxy-N-propylbenzamide
CID 81089994
3-amino-N-(2-amino-2-oxoethyl)-5-methoxybenzamide
CID 81089939
3,5-diamino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methylbenzamide
CID 61109542
3-amino-N-[4-(dimethylamino)butyl]-5-methoxybenzamide
CID 81090806
3-amino-N-(4-ethylphenyl)-5-methoxy-N-methylbenzamide
CID 81093516
3,5-diamino-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
CID 61094798
methyl 2-[(4-amino-5-methylthiophene-2-carbonyl)-methylamino]acetate
CID 55135924
methyl 2-[(4-hydroxy-3-methoxybenzoyl)-methylamino]acetate
CID 110465943
methyl 2-[(4-iodobenzoyl)-methylamino]acetate
CID 43407349

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-5-methoxybenzoyl)-methylamino]acetate?
The IUPAC name of methyl 2-[(3-amino-5-methoxybenzoyl)-methylamino]acetate (CID 81090418) is methyl 2-[(3-amino-5-methoxybenzoyl)-methylamino]acetate.
What is the SMILES notation for methyl 2-[(3-amino-5-methoxybenzoyl)-methylamino]acetate?
The canonical SMILES for methyl 2-[(3-amino-5-methoxybenzoyl)-methylamino]acetate is COC(=O)CN(C)C(=O)c1cc(N)cc(OC)c1.
What is the InChIKey of methyl 2-[(3-amino-5-methoxybenzoyl)-methylamino]acetate?
The InChIKey is FZBOKSVYWNVGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14(7-11(15)18-3)12(16)8-4-9(13)6-10(5-8)17-2/h4-6H,7,13H2,1-3H3.
What are the key properties of methyl 2-[(3-amino-5-methoxybenzoyl)-methylamino]acetate?
methyl 2-[(3-amino-5-methoxybenzoyl)-methylamino]acetate 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 2-[(3-amino-5-methoxybenzoyl)-methylamino]acetate is sourced from PubChem (CID 81090418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).