methyl 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate

C15H23N3O2 — CID 83022552

IUPACmethyl 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate
SMILESCOC(=O)c1cccc(NN2C(C)CCCC2C)c1N
InChIInChI=1S/C15H23N3O2/c1-10-6-4-7-11(2)18(10)17-13-9-5-8-12(14(13)16)15(19)20-3/h5,8-11,17H,4,6-7,16H2,1-3H3
InChIKeyIWXSQBMRTVUHLJ-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.65
Rot. Bonds3

About methyl 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate

methyl 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate (PubChem CID 83022552) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is methyl 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate
PubChem CID83022552
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Namemethyl 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate
SMILESCOC(=O)c1cccc(NN2C(C)CCCC2C)c1N
InChIInChI=1S/C15H23N3O2/c1-10-6-4-7-11(2)18(10)17-13-9-5-8-12(14(13)16)15(19)20-3/h5,8-11,17H,4,6-7,16H2,1-3H3
InChIKeyIWXSQBMRTVUHLJ-UHFFFAOYSA-N
XLogP2.65
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.65
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-[(2,6-dimethylpiperidin-1-yl)amino]benzoate
CID 115935474
methyl 2-amino-3-(cyclooctylamino)benzoate
CID 115544352
methyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate
CID 115545871
methyl 2-amino-3-(1-cyclopentylethylamino)benzoate
CID 113333032
methyl 2-amino-3-cyclohexyloxybenzoate
CID 113333231
methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate
CID 115546270
methyl 2-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 113332380
2-amino-3-chloro-N-(2,6-dimethylpiperidin-1-yl)benzamide
CID 83013273
methyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 115547626
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate?
The IUPAC name of methyl 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate (CID 83022552) is methyl 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate?
The canonical SMILES for methyl 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate is COC(=O)c1cccc(NN2C(C)CCCC2C)c1N.
What is the InChIKey of methyl 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate?
The InChIKey is IWXSQBMRTVUHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-10-6-4-7-11(2)18(10)17-13-9-5-8-12(14(13)16)15(19)20-3/h5,8-11,17H,4,6-7,16H2,1-3H3.
What are the key properties of methyl 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate?
methyl 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate has a molecular weight of 277.37 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate is sourced from PubChem (CID 83022552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).