methyl 3-[methyl-[3-[4-(pyridin-3-ylmethyl)phenoxy]propyl]amino]propanoate

C20H26N2O3 — CID 11078398

IUPACmethyl 3-[methyl-[3-[4-(pyridin-3-ylmethyl)phenoxy]propyl]amino]propanoate
SMILESCOC(=O)CCN(C)CCCOc1ccc(Cc2cccnc2)cc1
InChIInChI=1S/C20H26N2O3/c1-22(13-10-20(23)24-2)12-4-14-25-19-8-6-17(7-9-19)15-18-5-3-11-21-16-18/h3,5-9,11,16H,4,10,12-15H2,1-2H3
InChIKeyLGESWWOVYZGQRG-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.94
Rot. Bonds10

About methyl 3-[methyl-[3-[4-(pyridin-3-ylmethyl)phenoxy]propyl]amino]propanoate

methyl 3-[methyl-[3-[4-(pyridin-3-ylmethyl)phenoxy]propyl]amino]propanoate (PubChem CID 11078398) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl 3-[methyl-[3-[4-(pyridin-3-ylmethyl)phenoxy]propyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[3-[4-(pyridin-3-ylmethyl)phenoxy]propyl]amino]propanoate
PubChem CID11078398
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Namemethyl 3-[methyl-[3-[4-(pyridin-3-ylmethyl)phenoxy]propyl]amino]propanoate
SMILESCOC(=O)CCN(C)CCCOc1ccc(Cc2cccnc2)cc1
InChIInChI=1S/C20H26N2O3/c1-22(13-10-20(23)24-2)12-4-14-25-19-8-6-17(7-9-19)15-18-5-3-11-21-16-18/h3,5-9,11,16H,4,10,12-15H2,1-2H3
InChIKeyLGESWWOVYZGQRG-UHFFFAOYSA-N
XLogP2.94
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 3-[methyl-[3-[4-(pyridin-3-ylmethyl)phenoxy]propyl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[3-[4-(pyridin-3-ylmethyl)phenoxy]propyl]amino]propanoate (CID 11078398) is methyl 3-[methyl-[3-[4-(pyridin-3-ylmethyl)phenoxy]propyl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[3-[4-(pyridin-3-ylmethyl)phenoxy]propyl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[3-[4-(pyridin-3-ylmethyl)phenoxy]propyl]amino]propanoate is COC(=O)CCN(C)CCCOc1ccc(Cc2cccnc2)cc1.
What is the InChIKey of methyl 3-[methyl-[3-[4-(pyridin-3-ylmethyl)phenoxy]propyl]amino]propanoate?
The InChIKey is LGESWWOVYZGQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-22(13-10-20(23)24-2)12-4-14-25-19-8-6-17(7-9-19)15-18-5-3-11-21-16-18/h3,5-9,11,16H,4,10,12-15H2,1-2H3.
What are the key properties of methyl 3-[methyl-[3-[4-(pyridin-3-ylmethyl)phenoxy]propyl]amino]propanoate?
methyl 3-[methyl-[3-[4-(pyridin-3-ylmethyl)phenoxy]propyl]amino]propanoate has a molecular weight of 342.44 g/mol, XLogP of 2.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[3-[4-(pyridin-3-ylmethyl)phenoxy]propyl]amino]propanoate is sourced from PubChem (CID 11078398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).