ethyl 2-[[4-(4-amino-2-chlorophenoxy)-4H-azepin-2-yl]oxy]acetate

C16H17ClN2O4 — CID 143507518

IUPACethyl 2-[[4-(4-amino-2-chlorophenoxy)-4H-azepin-2-yl]oxy]acetate
SMILESCCOC(=O)COC1=CC(Oc2ccc(N)cc2Cl)C=CC=N1
InChIInChI=1S/C16H17ClN2O4/c1-2-21-16(20)10-22-15-9-12(4-3-7-19-15)23-14-6-5-11(18)8-13(14)17/h3-9,12H,2,10,18H2,1H3
InChIKeyCFPCGJOLCQIWFI-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.73
Rot. Bonds6

About ethyl 2-[[4-(4-amino-2-chlorophenoxy)-4H-azepin-2-yl]oxy]acetate

ethyl 2-[[4-(4-amino-2-chlorophenoxy)-4H-azepin-2-yl]oxy]acetate (PubChem CID 143507518) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is ethyl 2-[[4-(4-amino-2-chlorophenoxy)-4H-azepin-2-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-amino-2-chlorophenoxy)-4H-azepin-2-yl]oxy]acetate
PubChem CID143507518
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Nameethyl 2-[[4-(4-amino-2-chlorophenoxy)-4H-azepin-2-yl]oxy]acetate
SMILESCCOC(=O)COC1=CC(Oc2ccc(N)cc2Cl)C=CC=N1
InChIInChI=1S/C16H17ClN2O4/c1-2-21-16(20)10-22-15-9-12(4-3-7-19-15)23-14-6-5-11(18)8-13(14)17/h3-9,12H,2,10,18H2,1H3
InChIKeyCFPCGJOLCQIWFI-UHFFFAOYSA-N
XLogP2.73
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-(4-amino-2-chlorophenoxy)-4H-azepin-2-yl]oxy]acetate 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 ethyl 2-[[4-(4-amino-2-chlorophenoxy)-4H-azepin-2-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[4-(4-amino-2-chlorophenoxy)-4H-azepin-2-yl]oxy]acetate (CID 143507518) is ethyl 2-[[4-(4-amino-2-chlorophenoxy)-4H-azepin-2-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[4-(4-amino-2-chlorophenoxy)-4H-azepin-2-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[4-(4-amino-2-chlorophenoxy)-4H-azepin-2-yl]oxy]acetate is CCOC(=O)COC1=CC(Oc2ccc(N)cc2Cl)C=CC=N1.
What is the InChIKey of ethyl 2-[[4-(4-amino-2-chlorophenoxy)-4H-azepin-2-yl]oxy]acetate?
The InChIKey is CFPCGJOLCQIWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-2-21-16(20)10-22-15-9-12(4-3-7-19-15)23-14-6-5-11(18)8-13(14)17/h3-9,12H,2,10,18H2,1H3.
What are the key properties of ethyl 2-[[4-(4-amino-2-chlorophenoxy)-4H-azepin-2-yl]oxy]acetate?
ethyl 2-[[4-(4-amino-2-chlorophenoxy)-4H-azepin-2-yl]oxy]acetate has a molecular weight of 336.78 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-amino-2-chlorophenoxy)-4H-azepin-2-yl]oxy]acetate is sourced from PubChem (CID 143507518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).