3-(6-ethoxy-3-pyridinyl)-9-[6-(ethylamino)-2-pyridinyl]nonanoic acid

C23H33N3O3 — CID 70188998

IUPAC3-(6-ethoxy-3-pyridinyl)-9-[6-(ethylamino)-2-pyridinyl]nonanoic acid
SMILESCCNc1cccc(CCCCCCC(CC(=O)O)c2ccc(OCC)nc2)n1
InChIInChI=1S/C23H33N3O3/c1-3-24-21-13-9-12-20(26-21)11-8-6-5-7-10-18(16-23(27)28)19-14-15-22(25-17-19)29-4-2/h9,12-15,17-18H,3-8,10-11,16H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyURXUMKVBAJLMGQ-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.06
Rot. Bonds14

About 3-(6-ethoxy-3-pyridinyl)-9-[6-(ethylamino)-2-pyridinyl]nonanoic acid

3-(6-ethoxy-3-pyridinyl)-9-[6-(ethylamino)-2-pyridinyl]nonanoic acid (PubChem CID 70188998) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-(6-ethoxy-3-pyridinyl)-9-[6-(ethylamino)-2-pyridinyl]nonanoic acid.

Molecular Properties

Compound Name3-(6-ethoxy-3-pyridinyl)-9-[6-(ethylamino)-2-pyridinyl]nonanoic acid
PubChem CID70188998
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name3-(6-ethoxy-3-pyridinyl)-9-[6-(ethylamino)-2-pyridinyl]nonanoic acid
SMILESCCNc1cccc(CCCCCCC(CC(=O)O)c2ccc(OCC)nc2)n1
InChIInChI=1S/C23H33N3O3/c1-3-24-21-13-9-12-20(26-21)11-8-6-5-7-10-18(16-23(27)28)19-14-15-22(25-17-19)29-4-2/h9,12-15,17-18H,3-8,10-11,16H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyURXUMKVBAJLMGQ-UHFFFAOYSA-N
XLogP5.06
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.06
H-Bond Donors ≤ 52
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 3-(6-ethoxy-3-pyridinyl)-9-[6-(ethylamino)-2-pyridinyl]nonanoic acid?
The IUPAC name of 3-(6-ethoxy-3-pyridinyl)-9-[6-(ethylamino)-2-pyridinyl]nonanoic acid (CID 70188998) is 3-(6-ethoxy-3-pyridinyl)-9-[6-(ethylamino)-2-pyridinyl]nonanoic acid.
What is the SMILES notation for 3-(6-ethoxy-3-pyridinyl)-9-[6-(ethylamino)-2-pyridinyl]nonanoic acid?
The canonical SMILES for 3-(6-ethoxy-3-pyridinyl)-9-[6-(ethylamino)-2-pyridinyl]nonanoic acid is CCNc1cccc(CCCCCCC(CC(=O)O)c2ccc(OCC)nc2)n1.
What is the InChIKey of 3-(6-ethoxy-3-pyridinyl)-9-[6-(ethylamino)-2-pyridinyl]nonanoic acid?
The InChIKey is URXUMKVBAJLMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-3-24-21-13-9-12-20(26-21)11-8-6-5-7-10-18(16-23(27)28)19-14-15-22(25-17-19)29-4-2/h9,12-15,17-18H,3-8,10-11,16H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 3-(6-ethoxy-3-pyridinyl)-9-[6-(ethylamino)-2-pyridinyl]nonanoic acid?
3-(6-ethoxy-3-pyridinyl)-9-[6-(ethylamino)-2-pyridinyl]nonanoic acid has a molecular weight of 399.54 g/mol, XLogP of 5.06, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxy-3-pyridinyl)-9-[6-(ethylamino)-2-pyridinyl]nonanoic acid is sourced from PubChem (CID 70188998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).