methyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate

C13H20N4O3 — CID 83115661

IUPACmethyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NCCNC(=O)N(C)C
InChIInChI=1S/C13H20N4O3/c1-17(2)13(19)16-7-6-15-11-5-4-9(14)8-10(11)12(18)20-3/h4-5,8,15H,6-7,14H2,1-3H3,(H,16,19)
InChIKeyKKCATECZJMKGPF-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.74
Rot. Bonds5

About methyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate

methyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate (PubChem CID 83115661) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate
PubChem CID83115661
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Namemethyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NCCNC(=O)N(C)C
InChIInChI=1S/C13H20N4O3/c1-17(2)13(19)16-7-6-15-11-5-4-9(14)8-10(11)12(18)20-3/h4-5,8,15H,6-7,14H2,1-3H3,(H,16,19)
InChIKeyKKCATECZJMKGPF-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'}

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Related Compounds

methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate
CID 83115197
3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea
CID 83116433
methyl 5-amino-2-(2-carbamoyloxyethylamino)benzoate
CID 83203952
methyl 5-amino-2-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106341902
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate
CID 106341818
methyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate
CID 106326870
methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate
CID 61312271
methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate
CID 79395347
2-(2-acetamidoethylamino)-5-aminobenzamide
CID 61306770
3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid
CID 83115354
ethyl 5-amino-2-[2-[ethyl(methyl)amino]ethylamino]benzoate
CID 62640727

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate?
The IUPAC name of methyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate (CID 83115661) is methyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate?
The canonical SMILES for methyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate is COC(=O)c1cc(N)ccc1NCCNC(=O)N(C)C.
What is the InChIKey of methyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate?
The InChIKey is KKCATECZJMKGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-17(2)13(19)16-7-6-15-11-5-4-9(14)8-10(11)12(18)20-3/h4-5,8,15H,6-7,14H2,1-3H3,(H,16,19).
What are the key properties of methyl 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate?
methyl 5-amino-2-[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 5-amino-2-[2-(dimethylcarbamoylamino)ethylamino]benzoate is sourced from PubChem (CID 83115661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).