2,2-diethyl-4-[3-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]anilino]butanoic acid

C26H35N3O2 — CID 67877714

IUPAC2,2-diethyl-4-[3-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]anilino]butanoic acid
SMILESCCC(CC)(CCNc1cccc(C=Cc2cccc(CN3CCCC3)n2)c1)C(=O)O
InChIInChI=1S/C26H35N3O2/c1-3-26(4-2,25(30)31)15-16-27-23-11-7-9-21(19-23)13-14-22-10-8-12-24(28-22)20-29-17-5-6-18-29/h7-14,19,27H,3-6,15-18,20H2,1-2H3,(H,30,31)
InChIKeyBFBTXWHUNSDOGA-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.54
Rot. Bonds11

About 2,2-diethyl-4-[3-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]anilino]butanoic acid

2,2-diethyl-4-[3-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]anilino]butanoic acid (PubChem CID 67877714) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 2,2-diethyl-4-[3-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]anilino]butanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[3-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]anilino]butanoic acid
PubChem CID67877714
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name2,2-diethyl-4-[3-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]anilino]butanoic acid
SMILESCCC(CC)(CCNc1cccc(C=Cc2cccc(CN3CCCC3)n2)c1)C(=O)O
InChIInChI=1S/C26H35N3O2/c1-3-26(4-2,25(30)31)15-16-27-23-11-7-9-21(19-23)13-14-22-10-8-12-24(28-22)20-29-17-5-6-18-29/h7-14,19,27H,3-6,15-18,20H2,1-2H3,(H,30,31)
InChIKeyBFBTXWHUNSDOGA-UHFFFAOYSA-N
XLogP5.54
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[3-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]anilino]butanoic acid?
The IUPAC name of 2,2-diethyl-4-[3-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]anilino]butanoic acid (CID 67877714) is 2,2-diethyl-4-[3-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]anilino]butanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[3-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]anilino]butanoic acid?
The canonical SMILES for 2,2-diethyl-4-[3-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]anilino]butanoic acid is CCC(CC)(CCNc1cccc(C=Cc2cccc(CN3CCCC3)n2)c1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[3-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]anilino]butanoic acid?
The InChIKey is BFBTXWHUNSDOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-3-26(4-2,25(30)31)15-16-27-23-11-7-9-21(19-23)13-14-22-10-8-12-24(28-22)20-29-17-5-6-18-29/h7-14,19,27H,3-6,15-18,20H2,1-2H3,(H,30,31).
What are the key properties of 2,2-diethyl-4-[3-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]anilino]butanoic acid?
2,2-diethyl-4-[3-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]anilino]butanoic acid has a molecular weight of 421.59 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[3-[2-[6-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]anilino]butanoic acid is sourced from PubChem (CID 67877714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).