2-[3-[4-(dimethylamino)-3-pyridinyl]propoxy]-2-phenoxybutanoic acid

C20H26N2O4 — CID 67667308

IUPAC2-[3-[4-(dimethylamino)-3-pyridinyl]propoxy]-2-phenoxybutanoic acid
SMILESCCC(OCCCc1cnccc1N(C)C)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C20H26N2O4/c1-4-20(19(23)24,26-17-10-6-5-7-11-17)25-14-8-9-16-15-21-13-12-18(16)22(2)3/h5-7,10-13,15H,4,8-9,14H2,1-3H3,(H,23,24)
InChIKeySDKIEMMGYITYEA-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.37
Rot. Bonds10

About 2-[3-[4-(dimethylamino)-3-pyridinyl]propoxy]-2-phenoxybutanoic acid

2-[3-[4-(dimethylamino)-3-pyridinyl]propoxy]-2-phenoxybutanoic acid (PubChem CID 67667308) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[3-[4-(dimethylamino)-3-pyridinyl]propoxy]-2-phenoxybutanoic acid.

Molecular Properties

Compound Name2-[3-[4-(dimethylamino)-3-pyridinyl]propoxy]-2-phenoxybutanoic acid
PubChem CID67667308
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name2-[3-[4-(dimethylamino)-3-pyridinyl]propoxy]-2-phenoxybutanoic acid
SMILESCCC(OCCCc1cnccc1N(C)C)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C20H26N2O4/c1-4-20(19(23)24,26-17-10-6-5-7-11-17)25-14-8-9-16-15-21-13-12-18(16)22(2)3/h5-7,10-13,15H,4,8-9,14H2,1-3H3,(H,23,24)
InChIKeySDKIEMMGYITYEA-UHFFFAOYSA-N
XLogP3.37
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(dimethylamino)-3-pyridinyl]propoxy]-2-phenoxybutanoic acid?
The IUPAC name of 2-[3-[4-(dimethylamino)-3-pyridinyl]propoxy]-2-phenoxybutanoic acid (CID 67667308) is 2-[3-[4-(dimethylamino)-3-pyridinyl]propoxy]-2-phenoxybutanoic acid.
What is the SMILES notation for 2-[3-[4-(dimethylamino)-3-pyridinyl]propoxy]-2-phenoxybutanoic acid?
The canonical SMILES for 2-[3-[4-(dimethylamino)-3-pyridinyl]propoxy]-2-phenoxybutanoic acid is CCC(OCCCc1cnccc1N(C)C)(Oc1ccccc1)C(=O)O.
What is the InChIKey of 2-[3-[4-(dimethylamino)-3-pyridinyl]propoxy]-2-phenoxybutanoic acid?
The InChIKey is SDKIEMMGYITYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-4-20(19(23)24,26-17-10-6-5-7-11-17)25-14-8-9-16-15-21-13-12-18(16)22(2)3/h5-7,10-13,15H,4,8-9,14H2,1-3H3,(H,23,24).
What are the key properties of 2-[3-[4-(dimethylamino)-3-pyridinyl]propoxy]-2-phenoxybutanoic acid?
2-[3-[4-(dimethylamino)-3-pyridinyl]propoxy]-2-phenoxybutanoic acid has a molecular weight of 358.44 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(dimethylamino)-3-pyridinyl]propoxy]-2-phenoxybutanoic acid is sourced from PubChem (CID 67667308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).