methyl 3-amino-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate

C14H21N3O3 — CID 106917760

IUPACmethyl 3-amino-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate
SMILESCNC(=O)C(C)CN(C)c1c(N)cccc1C(=O)OC
InChIInChI=1S/C14H21N3O3/c1-9(13(18)16-2)8-17(3)12-10(14(19)20-4)6-5-7-11(12)15/h5-7,9H,8,15H2,1-4H3,(H,16,18)
InChIKeyAZZQCUCZHVFVPG-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.87
Rot. Bonds5

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

methyl 3-amino-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate (PubChem CID 106917760) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 3-amino-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate
PubChem CID106917760
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl 3-amino-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate
SMILESCNC(=O)C(C)CN(C)c1c(N)cccc1C(=O)OC
InChIInChI=1S/C14H21N3O3/c1-9(13(18)16-2)8-17(3)12-10(14(19)20-4)6-5-7-11(12)15/h5-7,9H,8,15H2,1-4H3,(H,16,18)
InChIKeyAZZQCUCZHVFVPG-UHFFFAOYSA-N
XLogP0.87
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.87
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

3-(2-amino-N-methylanilino)-N,2-dimethylpropanamide
CID 106914261
methyl 3-amino-2-[methyl(pentan-3-yl)amino]benzoate
CID 112578178
methyl 3-amino-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzoate
CID 112663527
methyl 3-amino-2-[methyl(3,3,3-trifluoropropyl)amino]benzoate
CID 112579168
3-amino-2-hydroxy-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 106913813
methyl 3-amino-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 112578605
methyl 3-amino-2-[methyl(pyridin-4-ylmethyl)amino]benzoate
CID 115934191
methyl 3-amino-2-(4-ethyl-N-methylanilino)benzoate
CID 115934758
methyl 3-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate
CID 115934324
3-(2-amino-N-methyl-3-propan-2-yloxyanilino)-N,2-dimethylpropanamide
CID 106914387
methyl 3-amino-2-[cyclopropylmethyl(propan-2-yl)amino]benzoate
CID 112578588
methyl 3-amino-2-[2-(dimethylamino)ethyl-propylamino]benzoate
CID 115934745

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 3-amino-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate (CID 106917760) is methyl 3-amino-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 3-amino-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate is CNC(=O)C(C)CN(C)c1c(N)cccc1C(=O)OC.
What is the InChIKey of methyl 3-amino-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate?
The InChIKey is AZZQCUCZHVFVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(13(18)16-2)8-17(3)12-10(14(19)20-4)6-5-7-11(12)15/h5-7,9H,8,15H2,1-4H3,(H,16,18).
What are the key properties of methyl 3-amino-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate?
methyl 3-amino-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate has a molecular weight of 279.34 g/mol, XLogP of 0.87, 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-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 106917760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).