2-[[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]methyl]but-3-ynoic acid

C20H22N2O4 — CID 166471624

IUPAC2-[[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]methyl]but-3-ynoic acid
SMILESC#CC(Cc1ccc(OCCCNc2cc(OC)ccn2)cc1)C(=O)O
InChIInChI=1S/C20H22N2O4/c1-3-16(20(23)24)13-15-5-7-17(8-6-15)26-12-4-10-21-19-14-18(25-2)9-11-22-19/h1,5-9,11,14,16H,4,10,12-13H2,2H3,(H,21,22)(H,23,24)
InChIKeyIYAPRZQFPSLIKK-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.85
Rot. Bonds10

About 2-[[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]methyl]but-3-ynoic acid

2-[[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]methyl]but-3-ynoic acid (PubChem CID 166471624) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]methyl]but-3-ynoic acid.

Molecular Properties

Compound Name2-[[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]methyl]but-3-ynoic acid
PubChem CID166471624
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]methyl]but-3-ynoic acid
SMILESC#CC(Cc1ccc(OCCCNc2cc(OC)ccn2)cc1)C(=O)O
InChIInChI=1S/C20H22N2O4/c1-3-16(20(23)24)13-15-5-7-17(8-6-15)26-12-4-10-21-19-14-18(25-2)9-11-22-19/h1,5-9,11,14,16H,4,10,12-13H2,2H3,(H,21,22)(H,23,24)
InChIKeyIYAPRZQFPSLIKK-UHFFFAOYSA-N
XLogP2.85
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]methyl]but-3-ynoic acid?
The IUPAC name of 2-[[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]methyl]but-3-ynoic acid (CID 166471624) is 2-[[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]methyl]but-3-ynoic acid.
What is the SMILES notation for 2-[[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]methyl]but-3-ynoic acid?
The canonical SMILES for 2-[[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]methyl]but-3-ynoic acid is C#CC(Cc1ccc(OCCCNc2cc(OC)ccn2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]methyl]but-3-ynoic acid?
The InChIKey is IYAPRZQFPSLIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-16(20(23)24)13-15-5-7-17(8-6-15)26-12-4-10-21-19-14-18(25-2)9-11-22-19/h1,5-9,11,14,16H,4,10,12-13H2,2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]methyl]but-3-ynoic acid?
2-[[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]methyl]but-3-ynoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]methyl]but-3-ynoic acid is sourced from PubChem (CID 166471624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).