4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate

C18H22N4O3 — CID 4744358

IUPAC4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate
SMILESCN(C)c1ccc(NC(=O)CC([NH2+]Cc2ccccn2)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
LogP-0.64
Rot. Bonds8

About 4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate

4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate (PubChem CID 4744358) 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-ylmethylazaniumyl)butanoate.

Molecular Properties

Compound Name4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate
PubChem CID4744358
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate
SMILESCN(C)c1ccc(NC(=O)CC([NH2+]Cc2ccccn2)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
XLogP-0.64
TPSA101.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
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-ylmethylazaniumyl)butanoate?
The IUPAC name of 4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate (CID 4744358) is 4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate.
What is the SMILES notation for 4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate?
The canonical SMILES for 4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate is CN(C)c1ccc(NC(=O)CC([NH2+]Cc2ccccn2)C(=O)[O-])cc1.
What is the InChIKey of 4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate?
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-ylmethylazaniumyl)butanoate?
4-[4-(dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylazaniumyl)butanoate has a molecular weight of 342.40 g/mol, XLogP of -0.64, 8 rotatable bonds, 2 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-ylmethylazaniumyl)butanoate is sourced from PubChem (CID 4744358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).