2-[4-[7-fluoro-5-(2-methoxyethoxy)cyclohepta-1,3,6-trien-1-yl]piperazin-1-yl]-N-methylethanamine

C17H28FN3O2 — CID 143431646

IUPAC2-[4-[7-fluoro-5-(2-methoxyethoxy)cyclohepta-1,3,6-trien-1-yl]piperazin-1-yl]-N-methylethanamine
SMILESCNCCN1CCN(C2=CC=CC(OCCOC)C=C2F)CC1
InChIInChI=1S/C17H28FN3O2/c1-19-6-7-20-8-10-21(11-9-20)17-5-3-4-15(14-16(17)18)23-13-12-22-2/h3-5,14-15,19H,6-13H2,1-2H3
InChIKeyNRZLLSCGMDIMFU-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.16
Rot. Bonds8

About 2-[4-[7-fluoro-5-(2-methoxyethoxy)cyclohepta-1,3,6-trien-1-yl]piperazin-1-yl]-N-methylethanamine

2-[4-[7-fluoro-5-(2-methoxyethoxy)cyclohepta-1,3,6-trien-1-yl]piperazin-1-yl]-N-methylethanamine (PubChem CID 143431646) has the molecular formula C17H28FN3O2 and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[4-[7-fluoro-5-(2-methoxyethoxy)cyclohepta-1,3,6-trien-1-yl]piperazin-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-[7-fluoro-5-(2-methoxyethoxy)cyclohepta-1,3,6-trien-1-yl]piperazin-1-yl]-N-methylethanamine
PubChem CID143431646
Molecular FormulaC17H28FN3O2
Molecular Weight325.43 g/mol
Exact Mass325.22
IUPAC Name2-[4-[7-fluoro-5-(2-methoxyethoxy)cyclohepta-1,3,6-trien-1-yl]piperazin-1-yl]-N-methylethanamine
SMILESCNCCN1CCN(C2=CC=CC(OCCOC)C=C2F)CC1
InChIInChI=1S/C17H28FN3O2/c1-19-6-7-20-8-10-21(11-9-20)17-5-3-4-15(14-16(17)18)23-13-12-22-2/h3-5,14-15,19H,6-13H2,1-2H3
InChIKeyNRZLLSCGMDIMFU-UHFFFAOYSA-N
XLogP1.16
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[7-fluoro-5-(2-methoxyethoxy)cyclohepta-1,3,6-trien-1-yl]piperazin-1-yl]-N-methylethanamine with MolForge

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Related Compounds

(3R)-1-[3-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]-3-methylpiperazine
CID 70277981
1-(4-Ethoxy-3,4-dimethoxycyclohexa-1,5-dien-1-yl)piperazine
CID 70488703
1-(5-Methoxycyclohepta-1,3,6-trien-1-yl)piperazine
CID 143024295

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-fluoro-5-(2-methoxyethoxy)cyclohepta-1,3,6-trien-1-yl]piperazin-1-yl]-N-methylethanamine?
The IUPAC name of 2-[4-[7-fluoro-5-(2-methoxyethoxy)cyclohepta-1,3,6-trien-1-yl]piperazin-1-yl]-N-methylethanamine (CID 143431646) is 2-[4-[7-fluoro-5-(2-methoxyethoxy)cyclohepta-1,3,6-trien-1-yl]piperazin-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-[7-fluoro-5-(2-methoxyethoxy)cyclohepta-1,3,6-trien-1-yl]piperazin-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-[7-fluoro-5-(2-methoxyethoxy)cyclohepta-1,3,6-trien-1-yl]piperazin-1-yl]-N-methylethanamine is CNCCN1CCN(C2=CC=CC(OCCOC)C=C2F)CC1.
What is the InChIKey of 2-[4-[7-fluoro-5-(2-methoxyethoxy)cyclohepta-1,3,6-trien-1-yl]piperazin-1-yl]-N-methylethanamine?
The InChIKey is NRZLLSCGMDIMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O2/c1-19-6-7-20-8-10-21(11-9-20)17-5-3-4-15(14-16(17)18)23-13-12-22-2/h3-5,14-15,19H,6-13H2,1-2H3.
What are the key properties of 2-[4-[7-fluoro-5-(2-methoxyethoxy)cyclohepta-1,3,6-trien-1-yl]piperazin-1-yl]-N-methylethanamine?
2-[4-[7-fluoro-5-(2-methoxyethoxy)cyclohepta-1,3,6-trien-1-yl]piperazin-1-yl]-N-methylethanamine has a molecular weight of 325.43 g/mol, XLogP of 1.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-fluoro-5-(2-methoxyethoxy)cyclohepta-1,3,6-trien-1-yl]piperazin-1-yl]-N-methylethanamine is sourced from PubChem (CID 143431646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).