methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate

C14H21N3O3 — CID 106914531

IUPACmethyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
SMILESCNC(=O)CCN(C)Cc1cccc(N)c1C(=O)OC
InChIInChI=1S/C14H21N3O3/c1-16-12(18)7-8-17(2)9-10-5-4-6-11(15)13(10)14(19)20-3/h4-6H,7-9,15H2,1-3H3,(H,16,18)
InChIKeyRESZONJDCFPQAZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.62
Rot. Bonds6

About methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate

methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate (PubChem CID 106914531) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
PubChem CID106914531
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
SMILESCNC(=O)CCN(C)Cc1cccc(N)c1C(=O)OC
InChIInChI=1S/C14H21N3O3/c1-16-12(18)7-8-17(2)9-10-5-4-6-11(15)13(10)14(19)20-3/h4-6H,7-9,15H2,1-3H3,(H,16,18)
InChIKeyRESZONJDCFPQAZ-UHFFFAOYSA-N
XLogP0.62
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.62
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-6-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoate
CID 104824482
methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 104824355
methyl 2-amino-6-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoate
CID 104824344
methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate
CID 104824308
methyl 2-amino-6-[[cyclopentyl(methyl)amino]methyl]benzoate
CID 104824299
methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate
CID 104824380
methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate
CID 104824398
methyl 2-amino-6-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]benzoate
CID 104824388
3-amino-2-methoxy-N-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 106913762
methyl 2-amino-6-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate
CID 104824847
methyl 2-amino-6-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoate
CID 102860229
methyl 2-amino-6-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]benzoate
CID 107478541

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate?
The IUPAC name of methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate (CID 106914531) is methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate is CNC(=O)CCN(C)Cc1cccc(N)c1C(=O)OC.
What is the InChIKey of methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate?
The InChIKey is RESZONJDCFPQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-16-12(18)7-8-17(2)9-10-5-4-6-11(15)13(10)14(19)20-3/h4-6H,7-9,15H2,1-3H3,(H,16,18).
What are the key properties of methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate?
methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate has a molecular weight of 279.34 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate is sourced from PubChem (CID 106914531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).