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

C13H19N3O3 — CID 115545415

IUPACmethyl 2-amino-3-[[2-(ethylamino)-2-oxoethyl]-methylamino]benzoate
SMILESCCNC(=O)CN(C)c1cccc(C(=O)OC)c1N
InChIInChI=1S/C13H19N3O3/c1-4-15-11(17)8-16(2)10-7-5-6-9(12(10)14)13(18)19-3/h5-7H,4,8,14H2,1-3H3,(H,15,17)
InChIKeyGQPRYWHUAFEGAS-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.63
Rot. Bonds5

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

methyl 2-amino-3-[[2-(ethylamino)-2-oxoethyl]-methylamino]benzoate (PubChem CID 115545415) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 2-amino-3-[[2-(ethylamino)-2-oxoethyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[[2-(ethylamino)-2-oxoethyl]-methylamino]benzoate
PubChem CID115545415
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namemethyl 2-amino-3-[[2-(ethylamino)-2-oxoethyl]-methylamino]benzoate
SMILESCCNC(=O)CN(C)c1cccc(C(=O)OC)c1N
InChIInChI=1S/C13H19N3O3/c1-4-15-11(17)8-16(2)10-7-5-6-9(12(10)14)13(18)19-3/h5-7H,4,8,14H2,1-3H3,(H,15,17)
InChIKeyGQPRYWHUAFEGAS-UHFFFAOYSA-N
XLogP0.63
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.63
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 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 115545185
2-(2-amino-3-cyano-N-methylanilino)-N-ethylacetamide
CID 104716513
methyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate
CID 115544640
methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate
CID 115545965
methyl 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate
CID 115545739
methyl 2-amino-3-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate
CID 103190547
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-amino-3-propanoylbenzoate
CID 134648415
methyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate
CID 115545752
methyl 2-amino-3-[benzyl(ethyl)amino]benzoate
CID 115544694
methyl 2-[methyl(2-oxopropyl)amino]benzoate
CID 117029506
N-ethyl-2-[2-(ethylaminomethyl)-N-methylanilino]acetamide
CID 54980661

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[[2-(ethylamino)-2-oxoethyl]-methylamino]benzoate?
The IUPAC name of methyl 2-amino-3-[[2-(ethylamino)-2-oxoethyl]-methylamino]benzoate (CID 115545415) is methyl 2-amino-3-[[2-(ethylamino)-2-oxoethyl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[[2-(ethylamino)-2-oxoethyl]-methylamino]benzoate?
The canonical SMILES for methyl 2-amino-3-[[2-(ethylamino)-2-oxoethyl]-methylamino]benzoate is CCNC(=O)CN(C)c1cccc(C(=O)OC)c1N.
What is the InChIKey of methyl 2-amino-3-[[2-(ethylamino)-2-oxoethyl]-methylamino]benzoate?
The InChIKey is GQPRYWHUAFEGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-4-15-11(17)8-16(2)10-7-5-6-9(12(10)14)13(18)19-3/h5-7H,4,8,14H2,1-3H3,(H,15,17).
What are the key properties of methyl 2-amino-3-[[2-(ethylamino)-2-oxoethyl]-methylamino]benzoate?
methyl 2-amino-3-[[2-(ethylamino)-2-oxoethyl]-methylamino]benzoate has a molecular weight of 265.31 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[[2-(ethylamino)-2-oxoethyl]-methylamino]benzoate is sourced from PubChem (CID 115545415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).