5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid

C17H18N2O4 — CID 162423075

IUPAC5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(NCCCCc2ccccc2)cn1
InChIInChI=1S/C17H18N2O4/c20-16(21)13-10-14(17(22)23)19-11-15(13)18-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11,18H,4-5,8-9H2,(H,20,21)(H,22,23)
InChIKeyQFSOXITYRWOMFC-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.91
Rot. Bonds8

About 5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid

5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid (PubChem CID 162423075) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid
PubChem CID162423075
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(NCCCCc2ccccc2)cn1
InChIInChI=1S/C17H18N2O4/c20-16(21)13-10-14(17(22)23)19-11-15(13)18-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11,18H,4-5,8-9H2,(H,20,21)(H,22,23)
InChIKeyQFSOXITYRWOMFC-UHFFFAOYSA-N
XLogP2.91
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid?
The IUPAC name of 5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid (CID 162423075) is 5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid.
What is the SMILES notation for 5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid?
The canonical SMILES for 5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid is O=C(O)c1cc(C(=O)O)c(NCCCCc2ccccc2)cn1.
What is the InChIKey of 5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid?
The InChIKey is QFSOXITYRWOMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-16(21)13-10-14(17(22)23)19-11-15(13)18-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11,18H,4-5,8-9H2,(H,20,21)(H,22,23).
What are the key properties of 5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid?
5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylbutylamino)pyridine-2,4-dicarboxylic acid is sourced from PubChem (CID 162423075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).