ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate

C17H26N2O2 — CID 104691272

IUPACethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N2CCCCCC2CC)c1N
InChIInChI=1S/C17H26N2O2/c1-3-13-9-6-5-7-12-19(13)15-11-8-10-14(16(15)18)17(20)21-4-2/h8,10-11,13H,3-7,9,12,18H2,1-2H3
InChIKeyHRCSQMDTDPLEOF-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.60
Rot. Bonds4

About ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate

ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate (PubChem CID 104691272) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate
PubChem CID104691272
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nameethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N2CCCCCC2CC)c1N
InChIInChI=1S/C17H26N2O2/c1-3-13-9-6-5-7-12-19(13)15-11-8-10-14(16(15)18)17(20)21-4-2/h8,10-11,13H,3-7,9,12,18H2,1-2H3
InChIKeyHRCSQMDTDPLEOF-UHFFFAOYSA-N
XLogP3.60
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate
CID 115544087
ethyl 2-amino-3-(azocan-1-yl)benzoate
CID 115544638
2-(2-ethylazepan-1-yl)-6-fluoroaniline
CID 104688888
ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate
CID 86319026
ethyl 2-[2-(cyanomethyl)pyrrolidin-1-yl]benzoate
CID 118695790
ethyl 2-amino-3-(3-methylthiomorpholin-4-yl)benzoate
CID 113333028
ethyl 2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzoate
CID 115545628
ethyl 2-amino-3-(2-methyl-3-oxopiperazin-1-yl)benzoate
CID 115546129
3-amino-2-(2-ethylpiperidin-1-yl)benzamide
CID 112578014
2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide
CID 115545034
2-amino-3-(2-methylazepan-1-yl)benzamide
CID 113333036
cyclohexanol;diethyl benzene-1,2-dicarboxylate
CID 157482409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate?
The IUPAC name of ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate (CID 104691272) is ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate?
The canonical SMILES for ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate is CCOC(=O)c1cccc(N2CCCCCC2CC)c1N.
What is the InChIKey of ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate?
The InChIKey is HRCSQMDTDPLEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-13-9-6-5-7-12-19(13)15-11-8-10-14(16(15)18)17(20)21-4-2/h8,10-11,13H,3-7,9,12,18H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate?
ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate has a molecular weight of 290.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate is sourced from PubChem (CID 104691272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).