ethyl 3-[4-(azepan-1-yl)phenyl]propanoate

C17H25NO2 — CID 59859896

IUPACethyl 3-[4-(azepan-1-yl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C17H25NO2/c1-2-20-17(19)12-9-15-7-10-16(11-8-15)18-13-5-3-4-6-14-18/h7-8,10-11H,2-6,9,12-14H2,1H3
InChIKeyLVJLJEJZABOZLP-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.56
Rot. Bonds5

About ethyl 3-[4-(azepan-1-yl)phenyl]propanoate

ethyl 3-[4-(azepan-1-yl)phenyl]propanoate (PubChem CID 59859896) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethyl 3-[4-(azepan-1-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(azepan-1-yl)phenyl]propanoate
PubChem CID59859896
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameethyl 3-[4-(azepan-1-yl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C17H25NO2/c1-2-20-17(19)12-9-15-7-10-16(11-8-15)18-13-5-3-4-6-14-18/h7-8,10-11H,2-6,9,12-14H2,1H3
InChIKeyLVJLJEJZABOZLP-UHFFFAOYSA-N
XLogP3.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze ethyl 3-[4-(azepan-1-yl)phenyl]propanoate 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-[(4-pyrrolidin-1-ylphenyl)methylamino]acetate
CID 54921268
1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-one
CID 110647409
ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate
CID 67547983
ethyl 3-oxo-2-[(4-piperidin-1-ylphenyl)methyl]butanoate
CID 23009575
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
N-butyl-3-(4-piperidin-1-ylphenyl)propanamide
CID 110647332
ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate
CID 156698914
N-propan-2-yl-3-(4-pyrrolidin-1-ylphenyl)propanamide
CID 110647246
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 3-phenylpropanoate
CID 26747020
ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate
CID 58229031
2-[4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]phenyl]acetohydrazide
CID 44539373
ethyl 3-[4-(methylaminomethyl)phenyl]propanoate
CID 164606778

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(azepan-1-yl)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-(azepan-1-yl)phenyl]propanoate (CID 59859896) is ethyl 3-[4-(azepan-1-yl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(azepan-1-yl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(azepan-1-yl)phenyl]propanoate is CCOC(=O)CCc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of ethyl 3-[4-(azepan-1-yl)phenyl]propanoate?
The InChIKey is LVJLJEJZABOZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-20-17(19)12-9-15-7-10-16(11-8-15)18-13-5-3-4-6-14-18/h7-8,10-11H,2-6,9,12-14H2,1H3.
What are the key properties of ethyl 3-[4-(azepan-1-yl)phenyl]propanoate?
ethyl 3-[4-(azepan-1-yl)phenyl]propanoate has a molecular weight of 275.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(azepan-1-yl)phenyl]propanoate is sourced from PubChem (CID 59859896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).