ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate

C15H23N3O2 — CID 115545017

IUPACethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC2CCCN(C)C2)c1N
InChIInChI=1S/C15H23N3O2/c1-3-20-15(19)12-7-4-8-13(14(12)16)17-11-6-5-9-18(2)10-11/h4,7-8,11,17H,3,5-6,9-10,16H2,1-2H3
InChIKeyWPJUYIZEHGHRID-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.95
Rot. Bonds4

About ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate

ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate (PubChem CID 115545017) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate
PubChem CID115545017
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Nameethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC2CCCN(C)C2)c1N
InChIInChI=1S/C15H23N3O2/c1-3-20-15(19)12-7-4-8-13(14(12)16)17-11-6-5-9-18(2)10-11/h4,7-8,11,17H,3,5-6,9-10,16H2,1-2H3
InChIKeyWPJUYIZEHGHRID-UHFFFAOYSA-N
XLogP1.95
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.95
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

ethyl 2-amino-3-[(3-methylcyclohexyl)amino]benzoate
CID 115544799
methyl 2-amino-3-(cyclooctylamino)benzoate
CID 115544352
ethyl 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzoate
CID 115545628
ethyl 2-amino-3-[(2-ethylcyclohexyl)amino]benzoate
CID 115545224
ethyl 2-amino-3-[(2,3-dimethylcyclohexyl)amino]benzoate
CID 115544443
ethyl 2-(cyclopropylamino)benzoate
CID 103438878
ethyl 2-amino-3-[(2,2-dimethyloxan-4-yl)amino]benzoate
CID 83035256
ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate
CID 115546426
2-methyl-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 62948908
ethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate
CID 61465111
2-fluoro-6-[(1-methylpiperidin-3-yl)amino]benzoic acid
CID 79522040
ethyl 2-amino-3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate
CID 115547213

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate?
The IUPAC name of ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate (CID 115545017) is ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate is CCOC(=O)c1cccc(NC2CCCN(C)C2)c1N.
What is the InChIKey of ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate?
The InChIKey is WPJUYIZEHGHRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-20-15(19)12-7-4-8-13(14(12)16)17-11-6-5-9-18(2)10-11/h4,7-8,11,17H,3,5-6,9-10,16H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate?
ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate has a molecular weight of 277.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(1-methylpiperidin-3-yl)amino]benzoate is sourced from PubChem (CID 115545017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).