6-[[4-[2-[2-(3-fluorophenoxy)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine

C21H29FN4O2 — CID 46880968

IUPAC6-[[4-[2-[2-(3-fluorophenoxy)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(CC2CNCC2OCCNCCOc2cccc(F)c2)c1
InChIInChI=1S/C21H29FN4O2/c1-15-9-18(26-21(23)10-15)11-16-13-25-14-20(16)28-8-6-24-5-7-27-19-4-2-3-17(22)12-19/h2-4,9-10,12,16,20,24-25H,5-8,11,13-14H2,1H3,(H2,23,26)
InChIKeyOIQGPVIYDCPJQQ-UHFFFAOYSA-N
MW388.49 g/mol
LogP1.93
Rot. Bonds10

About 6-[[4-[2-[2-(3-fluorophenoxy)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine

6-[[4-[2-[2-(3-fluorophenoxy)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine (PubChem CID 46880968) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is 6-[[4-[2-[2-(3-fluorophenoxy)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.

Molecular Properties

Compound Name6-[[4-[2-[2-(3-fluorophenoxy)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
PubChem CID46880968
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name6-[[4-[2-[2-(3-fluorophenoxy)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(CC2CNCC2OCCNCCOc2cccc(F)c2)c1
InChIInChI=1S/C21H29FN4O2/c1-15-9-18(26-21(23)10-15)11-16-13-25-14-20(16)28-8-6-24-5-7-27-19-4-2-3-17(22)12-19/h2-4,9-10,12,16,20,24-25H,5-8,11,13-14H2,1H3,(H2,23,26)
InChIKeyOIQGPVIYDCPJQQ-UHFFFAOYSA-N
XLogP1.93
TPSA81.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-[2-(3-fluorophenoxy)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The IUPAC name of 6-[[4-[2-[2-(3-fluorophenoxy)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine (CID 46880968) is 6-[[4-[2-[2-(3-fluorophenoxy)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.
What is the SMILES notation for 6-[[4-[2-[2-(3-fluorophenoxy)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The canonical SMILES for 6-[[4-[2-[2-(3-fluorophenoxy)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine is Cc1cc(N)nc(CC2CNCC2OCCNCCOc2cccc(F)c2)c1.
What is the InChIKey of 6-[[4-[2-[2-(3-fluorophenoxy)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The InChIKey is OIQGPVIYDCPJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-15-9-18(26-21(23)10-15)11-16-13-25-14-20(16)28-8-6-24-5-7-27-19-4-2-3-17(22)12-19/h2-4,9-10,12,16,20,24-25H,5-8,11,13-14H2,1H3,(H2,23,26).
What are the key properties of 6-[[4-[2-[2-(3-fluorophenoxy)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
6-[[4-[2-[2-(3-fluorophenoxy)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine has a molecular weight of 388.49 g/mol, XLogP of 1.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-[2-(3-fluorophenoxy)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine is sourced from PubChem (CID 46880968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).