4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid

C18H22N4O3 — CID 4744359

IUPAC4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid
SMILESCN(C)c1ccc(NC(=O)CC(NCc2ccccn2)C(=O)O)cc1
InChIInChI=1S/C18H22N4O3/c1-22(2)15-8-6-13(7-9-15)21-17(23)11-16(18(24)25)20-12-14-5-3-4-10-19-14/h3-10,16,20H,11-12H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyJXNSKSRSHWHDBH-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.72
Rot. Bonds8

About 4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid

4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid (PubChem CID 4744359) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid
PubChem CID4744359
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid
SMILESCN(C)c1ccc(NC(=O)CC(NCc2ccccn2)C(=O)O)cc1
InChIInChI=1S/C18H22N4O3/c1-22(2)15-8-6-13(7-9-15)21-17(23)11-16(18(24)25)20-12-14-5-3-4-10-19-14/h3-10,16,20H,11-12H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyJXNSKSRSHWHDBH-UHFFFAOYSA-N
XLogP1.72
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid?
The IUPAC name of 4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid (CID 4744359) is 4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid?
The canonical SMILES for 4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid is CN(C)c1ccc(NC(=O)CC(NCc2ccccn2)C(=O)O)cc1.
What is the InChIKey of 4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid?
The InChIKey is JXNSKSRSHWHDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-22(2)15-8-6-13(7-9-15)21-17(23)11-16(18(24)25)20-12-14-5-3-4-10-19-14/h3-10,16,20H,11-12H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid?
4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid has a molecular weight of 342.40 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid is sourced from PubChem (CID 4744359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).