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

C15H23N3O2 — CID 115935474

IUPACmethyl 3-amino-2-[(2,6-dimethylpiperidin-1-yl)amino]benzoate
SMILESCOC(=O)c1cccc(N)c1NN1C(C)CCCC1C
InChIInChI=1S/C15H23N3O2/c1-10-6-4-7-11(2)18(10)17-14-12(15(19)20-3)8-5-9-13(14)16/h5,8-11,17H,4,6-7,16H2,1-3H3
InChIKeyQJDHCXDRJGOWDV-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.65
Rot. Bonds3

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

methyl 3-amino-2-[(2,6-dimethylpiperidin-1-yl)amino]benzoate (PubChem CID 115935474) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is methyl 3-amino-2-[(2,6-dimethylpiperidin-1-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[(2,6-dimethylpiperidin-1-yl)amino]benzoate
PubChem CID115935474
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Namemethyl 3-amino-2-[(2,6-dimethylpiperidin-1-yl)amino]benzoate
SMILESCOC(=O)c1cccc(N)c1NN1C(C)CCCC1C
InChIInChI=1S/C15H23N3O2/c1-10-6-4-7-11(2)18(10)17-14-12(15(19)20-3)8-5-9-13(14)16/h5,8-11,17H,4,6-7,16H2,1-3H3
InChIKeyQJDHCXDRJGOWDV-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 2-amino-3-[(2,6-dimethylpiperidin-1-yl)amino]benzoate
CID 83022552
methyl 3-amino-2-[(2-methylcycloheptyl)amino]benzoate
CID 115935200
methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578793
methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate
CID 112578985
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
ethyl 3-amino-2-(cyclobutylmethylamino)benzoate
CID 112578067
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate
CID 112578121
methyl 3-amino-2-(3-methylcyclohexyl)oxybenzoate
CID 112579722
methyl 3-amino-2-(2,6-dichloroanilino)benzoate
CID 115935177
methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 112577545
2-amino-5-[(2,6-dimethylpiperidin-1-yl)amino]benzamide
CID 83023670

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[(2,6-dimethylpiperidin-1-yl)amino]benzoate?
The IUPAC name of methyl 3-amino-2-[(2,6-dimethylpiperidin-1-yl)amino]benzoate (CID 115935474) is methyl 3-amino-2-[(2,6-dimethylpiperidin-1-yl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[(2,6-dimethylpiperidin-1-yl)amino]benzoate?
The canonical SMILES for methyl 3-amino-2-[(2,6-dimethylpiperidin-1-yl)amino]benzoate is COC(=O)c1cccc(N)c1NN1C(C)CCCC1C.
What is the InChIKey of methyl 3-amino-2-[(2,6-dimethylpiperidin-1-yl)amino]benzoate?
The InChIKey is QJDHCXDRJGOWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-10-6-4-7-11(2)18(10)17-14-12(15(19)20-3)8-5-9-13(14)16/h5,8-11,17H,4,6-7,16H2,1-3H3.
What are the key properties of methyl 3-amino-2-[(2,6-dimethylpiperidin-1-yl)amino]benzoate?
methyl 3-amino-2-[(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 3-amino-2-[(2,6-dimethylpiperidin-1-yl)amino]benzoate is sourced from PubChem (CID 115935474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).