4-[[5-[3-(dimethylamino)propylamino]-2-pyridinyl]amino]-4-oxobutanoic acid

C14H22N4O3 — CID 39187475

IUPAC4-[[5-[3-(dimethylamino)propylamino]-2-pyridinyl]amino]-4-oxobutanoic acid
SMILESCN(C)CCCNc1ccc(NC(=O)CCC(=O)O)nc1
InChIInChI=1S/C14H22N4O3/c1-18(2)9-3-8-15-11-4-5-12(16-10-11)17-13(19)6-7-14(20)21/h4-5,10,15H,3,6-9H2,1-2H3,(H,20,21)(H,16,17,19)
InChIKeyAXQCLPORTJEDBR-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.25
Rot. Bonds9

About 4-[[5-[3-(dimethylamino)propylamino]-2-pyridinyl]amino]-4-oxobutanoic acid

4-[[5-[3-(dimethylamino)propylamino]-2-pyridinyl]amino]-4-oxobutanoic acid (PubChem CID 39187475) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 4-[[5-[3-(dimethylamino)propylamino]-2-pyridinyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-[3-(dimethylamino)propylamino]-2-pyridinyl]amino]-4-oxobutanoic acid
PubChem CID39187475
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name4-[[5-[3-(dimethylamino)propylamino]-2-pyridinyl]amino]-4-oxobutanoic acid
SMILESCN(C)CCCNc1ccc(NC(=O)CCC(=O)O)nc1
InChIInChI=1S/C14H22N4O3/c1-18(2)9-3-8-15-11-4-5-12(16-10-11)17-13(19)6-7-14(20)21/h4-5,10,15H,3,6-9H2,1-2H3,(H,20,21)(H,16,17,19)
InChIKeyAXQCLPORTJEDBR-UHFFFAOYSA-N
XLogP1.25
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-[3-(dimethylamino)propylamino]-2-pyridinyl]-3-phenoxypropanamide
CID 113025743
4-[[5-(3-methoxypropylamino)-2-pyridinyl]amino]-4-oxobutanoic acid
CID 39187377
N-[5-[2-(dimethylamino)ethylamino]-2-pyridinyl]pentanamide
CID 113025485
4-oxo-4-[[6-(pentylamino)-3-pyridinyl]amino]butanoic acid
CID 39178036
4-bromo-N-[5-[3-(dimethylamino)propylamino]-2-pyridinyl]benzamide
CID 113025721
N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]butanamide
CID 113010701
2-(4-chlorophenyl)-N-[6-[3-(dimethylamino)propylamino]-3-pyridinyl]acetamide
CID 113010953
N-[5-[3-(dimethylamino)propylamino]-2-pyridinyl]oxolane-2-carboxamide
CID 113025707
N-[5-[3-(dimethylamino)propylamino]-2-pyridinyl]ethanesulfonamide
CID 113025774
N-[5-(butylamino)-2-pyridinyl]-3-phenoxypropanamide
CID 113023996
4-[[5-(N-methylanilino)-2-pyridinyl]amino]-4-oxobutanoic acid
CID 39187725
4-[[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]amino]-4-oxobutanoic acid
CID 39178208

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(dimethylamino)propylamino]-2-pyridinyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[5-[3-(dimethylamino)propylamino]-2-pyridinyl]amino]-4-oxobutanoic acid (CID 39187475) is 4-[[5-[3-(dimethylamino)propylamino]-2-pyridinyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-[3-(dimethylamino)propylamino]-2-pyridinyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-[3-(dimethylamino)propylamino]-2-pyridinyl]amino]-4-oxobutanoic acid is CN(C)CCCNc1ccc(NC(=O)CCC(=O)O)nc1.
What is the InChIKey of 4-[[5-[3-(dimethylamino)propylamino]-2-pyridinyl]amino]-4-oxobutanoic acid?
The InChIKey is AXQCLPORTJEDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-18(2)9-3-8-15-11-4-5-12(16-10-11)17-13(19)6-7-14(20)21/h4-5,10,15H,3,6-9H2,1-2H3,(H,20,21)(H,16,17,19).
What are the key properties of 4-[[5-[3-(dimethylamino)propylamino]-2-pyridinyl]amino]-4-oxobutanoic acid?
4-[[5-[3-(dimethylamino)propylamino]-2-pyridinyl]amino]-4-oxobutanoic acid has a molecular weight of 294.36 g/mol, XLogP of 1.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(dimethylamino)propylamino]-2-pyridinyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 39187475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).