methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate

C13H20N4O3 — CID 83115197

IUPACmethyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate
SMILESCOC(=O)c1cccc(NCCNC(=O)N(C)C)c1N
InChIInChI=1S/C13H20N4O3/c1-17(2)13(19)16-8-7-15-10-6-4-5-9(11(10)14)12(18)20-3/h4-6,15H,7-8,14H2,1-3H3,(H,16,19)
InChIKeyDQUATTDZEINBTI-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.74
Rot. Bonds5

About methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate

methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate (PubChem CID 83115197) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate
PubChem CID83115197
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Namemethyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate
SMILESCOC(=O)c1cccc(NCCNC(=O)N(C)C)c1N
InChIInChI=1S/C13H20N4O3/c1-17(2)13(19)16-8-7-15-10-6-4-5-9(11(10)14)12(18)20-3/h4-6,15H,7-8,14H2,1-3H3,(H,16,19)
InChIKeyDQUATTDZEINBTI-UHFFFAOYSA-N
XLogP0.74
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate
CID 113332567
3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea
CID 83116888
methyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate
CID 83115661
methyl 2-amino-3-(2-sulfamoylethylamino)benzoate
CID 115544871
methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate
CID 106900672
methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate
CID 113332550
methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate
CID 115546270
3-[2-(3-amino-2-nitroanilino)ethyl]-1,1-dimethylurea
CID 83117237
methyl 2-amino-3-(2-ethoxypropylamino)benzoate
CID 113478138
methyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate
CID 114117474
methyl 2-amino-3-(3-morpholin-4-ylpropylamino)benzoate
CID 115544710
methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate
CID 115545001

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate?
The IUPAC name of methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate (CID 83115197) is methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate?
The canonical SMILES for methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate is COC(=O)c1cccc(NCCNC(=O)N(C)C)c1N.
What is the InChIKey of methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate?
The InChIKey is DQUATTDZEINBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-17(2)13(19)16-8-7-15-10-6-4-5-9(11(10)14)12(18)20-3/h4-6,15H,7-8,14H2,1-3H3,(H,16,19).
What are the key properties of methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate?
methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate has a molecular weight of 280.33 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate is sourced from PubChem (CID 83115197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).