1-[3-[2-(3-methoxyphenoxy)ethoxy]propyl]azepane

C18H29NO3 — CID 44582620

IUPAC1-[3-[2-(3-methoxyphenoxy)ethoxy]propyl]azepane
SMILESCOc1cccc(OCCOCCCN2CCCCCC2)c1
InChIInChI=1S/C18H29NO3/c1-20-17-8-6-9-18(16-17)22-15-14-21-13-7-12-19-10-4-2-3-5-11-19/h6,8-9,16H,2-5,7,10-15H2,1H3
InChIKeyCRNTZNDTRWBBPM-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.36
Rot. Bonds9

About 1-[3-[2-(3-methoxyphenoxy)ethoxy]propyl]azepane

1-[3-[2-(3-methoxyphenoxy)ethoxy]propyl]azepane (PubChem CID 44582620) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 1-[3-[2-(3-methoxyphenoxy)ethoxy]propyl]azepane.

Molecular Properties

Compound Name1-[3-[2-(3-methoxyphenoxy)ethoxy]propyl]azepane
PubChem CID44582620
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name1-[3-[2-(3-methoxyphenoxy)ethoxy]propyl]azepane
SMILESCOc1cccc(OCCOCCCN2CCCCCC2)c1
InChIInChI=1S/C18H29NO3/c1-20-17-8-6-9-18(16-17)22-15-14-21-13-7-12-19-10-4-2-3-5-11-19/h6,8-9,16H,2-5,7,10-15H2,1H3
InChIKeyCRNTZNDTRWBBPM-UHFFFAOYSA-N
XLogP3.36
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 3450
CID 3450
CID 67425
CID 67425
CID 2841850
CID 2841850
CID 2058926
CID 2058926
CID 216221
CID 216221
CID 9837867
CID 9837867
CID 232613
CID 232613
CID 2056435
CID 2056435
CID 2262188
CID 2262188
CID 2296808
CID 2296808
CID 2298166
CID 2298166
CID 2299290
CID 2299290

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-methoxyphenoxy)ethoxy]propyl]azepane?
The IUPAC name of 1-[3-[2-(3-methoxyphenoxy)ethoxy]propyl]azepane (CID 44582620) is 1-[3-[2-(3-methoxyphenoxy)ethoxy]propyl]azepane.
What is the SMILES notation for 1-[3-[2-(3-methoxyphenoxy)ethoxy]propyl]azepane?
The canonical SMILES for 1-[3-[2-(3-methoxyphenoxy)ethoxy]propyl]azepane is COc1cccc(OCCOCCCN2CCCCCC2)c1.
What is the InChIKey of 1-[3-[2-(3-methoxyphenoxy)ethoxy]propyl]azepane?
The InChIKey is CRNTZNDTRWBBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-20-17-8-6-9-18(16-17)22-15-14-21-13-7-12-19-10-4-2-3-5-11-19/h6,8-9,16H,2-5,7,10-15H2,1H3.
What are the key properties of 1-[3-[2-(3-methoxyphenoxy)ethoxy]propyl]azepane?
1-[3-[2-(3-methoxyphenoxy)ethoxy]propyl]azepane has a molecular weight of 307.43 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-methoxyphenoxy)ethoxy]propyl]azepane is sourced from PubChem (CID 44582620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).