ethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate

C18H27FN2O4 — CID 55809428

IUPACethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate
SMILESCCOC(=O)CCCCCCNC(=O)NCCOc1cccc(F)c1
InChIInChI=1S/C18H27FN2O4/c1-2-24-17(22)10-5-3-4-6-11-20-18(23)21-12-13-25-16-9-7-8-15(19)14-16/h7-9,14H,2-6,10-13H2,1H3,(H2,20,21,23)
InChIKeyULVCQGPJCLKIQX-UHFFFAOYSA-N
MW354.42 g/mol
LogP3.02
Rot. Bonds12

About ethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate

ethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate (PubChem CID 55809428) has the molecular formula C18H27FN2O4 and a molecular weight of 354.42 g/mol. Its IUPAC name is ethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate
PubChem CID55809428
Molecular FormulaC18H27FN2O4
Molecular Weight354.42 g/mol
Exact Mass354.20
IUPAC Nameethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate
SMILESCCOC(=O)CCCCCCNC(=O)NCCOc1cccc(F)c1
InChIInChI=1S/C18H27FN2O4/c1-2-24-17(22)10-5-3-4-6-11-20-18(23)21-12-13-25-16-9-7-8-15(19)14-16/h7-9,14H,2-6,10-13H2,1H3,(H2,20,21,23)
InChIKeyULVCQGPJCLKIQX-UHFFFAOYSA-N
XLogP3.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate 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 7-[(3-fluorophenyl)carbamoylamino]heptanoate
CID 52658487
1-(2-ethyl-2-hydroxybutyl)-3-[2-(3-fluorophenoxy)ethyl]urea
CID 110910257
1-[2-(dimethylamino)ethyl]-3-[2-(3-fluorophenoxy)ethyl]urea
CID 112970330
ethyl 2-[2-(3-methylphenoxy)ethylcarbamoylamino]acetate
CID 47110276
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425
1-butyl-3-[2-(3-ethoxyphenoxy)ethyl]urea
CID 112972940
1-[2-(3-fluorophenoxy)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504937
methyl N-[2-(3-fluorophenoxy)ethyl]carbamate
CID 110477679
ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111396415
ethyl 3-[(3-fluorophenyl)methylcarbamoylamino]propanoate
CID 108898601
ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111681853
(2S)-2-amino-N-[2-(3-fluorophenoxy)ethyl]-3-methylpentanamide
CID 110482529

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate?
The IUPAC name of ethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate (CID 55809428) is ethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate.
What is the SMILES notation for ethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate?
The canonical SMILES for ethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate is CCOC(=O)CCCCCCNC(=O)NCCOc1cccc(F)c1.
What is the InChIKey of ethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate?
The InChIKey is ULVCQGPJCLKIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O4/c1-2-24-17(22)10-5-3-4-6-11-20-18(23)21-12-13-25-16-9-7-8-15(19)14-16/h7-9,14H,2-6,10-13H2,1H3,(H2,20,21,23).
What are the key properties of ethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate?
ethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate has a molecular weight of 354.42 g/mol, XLogP of 3.02, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-(3-fluorophenoxy)ethylcarbamoylamino]heptanoate is sourced from PubChem (CID 55809428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).