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

C12H17N3O3 — CID 103103931

IUPACmethyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate
SMILESCCN(CC(N)=O)c1c(N)cccc1C(=O)OC
InChIInChI=1S/C12H17N3O3/c1-3-15(7-10(14)16)11-8(12(17)18-2)5-4-6-9(11)13/h4-6H,3,7,13H2,1-2H3,(H2,14,16)
InChIKeyHSZSOBXLTVRJQM-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.37
Rot. Bonds5

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

methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate (PubChem CID 103103931) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate
PubChem CID103103931
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate
SMILESCCN(CC(N)=O)c1c(N)cccc1C(=O)OC
InChIInChI=1S/C12H17N3O3/c1-3-15(7-10(14)16)11-8(12(17)18-2)5-4-6-9(11)13/h4-6H,3,7,13H2,1-2H3,(H2,14,16)
InChIKeyHSZSOBXLTVRJQM-UHFFFAOYSA-N
XLogP0.37
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.37
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 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate
CID 115934745
methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate
CID 115545965
methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate
CID 112578178
3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid
CID 112578598
methyl 3-amino-2-(4-ethyl-N-methylanilino)benzoate
CID 115934758
methyl 3-amino-2-(N-ethyl-4-fluoroanilino)benzoate
CID 115934783
3-amino-2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzamide
CID 112578601
methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate
CID 112663527
methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103939
ethyl 3-amino-2-[cyclopropylmethyl(ethyl)amino]benzoate
CID 112579017
3-amino-2-[2-ethoxyethyl(ethyl)amino]benzamide
CID 112578972
methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate
CID 112579168

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate?
The IUPAC name of methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate (CID 103103931) is methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate?
The canonical SMILES for methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate is CCN(CC(N)=O)c1c(N)cccc1C(=O)OC.
What is the InChIKey of methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate?
The InChIKey is HSZSOBXLTVRJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-15(7-10(14)16)11-8(12(17)18-2)5-4-6-9(11)13/h4-6H,3,7,13H2,1-2H3,(H2,14,16).
What are the key properties of methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate?
methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate has a molecular weight of 251.29 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate is sourced from PubChem (CID 103103931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).