methyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate

C14H19N3O3 — CID 82795806

IUPACmethyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(NC2CCC(=O)N(C)C2)c1
InChIInChI=1S/C14H19N3O3/c1-17-8-10(4-6-13(17)18)16-12-7-9(14(19)20-2)3-5-11(12)15/h3,5,7,10,16H,4,6,8,15H2,1-2H3
InChIKeyVHHGMQKXZOLMSX-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.09
Rot. Bonds3

About methyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate

methyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate (PubChem CID 82795806) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate
PubChem CID82795806
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Namemethyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(NC2CCC(=O)N(C)C2)c1
InChIInChI=1S/C14H19N3O3/c1-17-8-10(4-6-13(17)18)16-12-7-9(14(19)20-2)3-5-11(12)15/h3,5,7,10,16H,4,6,8,15H2,1-2H3
InChIKeyVHHGMQKXZOLMSX-UHFFFAOYSA-N
XLogP1.09
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate?
The IUPAC name of methyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate (CID 82795806) is methyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate?
The canonical SMILES for methyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate is COC(=O)c1ccc(N)c(NC2CCC(=O)N(C)C2)c1.
What is the InChIKey of methyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate?
The InChIKey is VHHGMQKXZOLMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-17-8-10(4-6-13(17)18)16-12-7-9(14(19)20-2)3-5-11(12)15/h3,5,7,10,16H,4,6,8,15H2,1-2H3.
What are the key properties of methyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate?
methyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate has a molecular weight of 277.32 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate is sourced from PubChem (CID 82795806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).