4-[[6-[bis(prop-2-enyl)amino]-3-pyridinyl]amino]-4-oxobutanoic acid

C15H19N3O3 — CID 39180236

IUPAC4-[[6-[bis(prop-2-enyl)amino]-3-pyridinyl]amino]-4-oxobutanoic acid
SMILESC=CCN(CC=C)c1ccc(NC(=O)CCC(=O)O)cn1
InChIInChI=1S/C15H19N3O3/c1-3-9-18(10-4-2)13-6-5-12(11-16-13)17-14(19)7-8-15(20)21/h3-6,11H,1-2,7-10H2,(H,17,19)(H,20,21)
InChIKeyOKJMZIYYBCGMFJ-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.06
Rot. Bonds9

About 4-[[6-[bis(prop-2-enyl)amino]-3-pyridinyl]amino]-4-oxobutanoic acid

4-[[6-[bis(prop-2-enyl)amino]-3-pyridinyl]amino]-4-oxobutanoic acid (PubChem CID 39180236) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-[[6-[bis(prop-2-enyl)amino]-3-pyridinyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[6-[bis(prop-2-enyl)amino]-3-pyridinyl]amino]-4-oxobutanoic acid
PubChem CID39180236
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name4-[[6-[bis(prop-2-enyl)amino]-3-pyridinyl]amino]-4-oxobutanoic acid
SMILESC=CCN(CC=C)c1ccc(NC(=O)CCC(=O)O)cn1
InChIInChI=1S/C15H19N3O3/c1-3-9-18(10-4-2)13-6-5-12(11-16-13)17-14(19)7-8-15(20)21/h3-6,11H,1-2,7-10H2,(H,17,19)(H,20,21)
InChIKeyOKJMZIYYBCGMFJ-UHFFFAOYSA-N
XLogP2.06
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633168
4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
CID 18877617
4-chloro-N-[6-(dimethylamino)-3-pyridinyl]butanamide
CID 63308097
N-[6-(dimethylamino)-3-pyridinyl]-4-(methylamino)butanamide
CID 60842943
6-[bis(prop-2-enyl)amino]pyridine-3-carbaldehyde
CID 80636417
3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326611
4-[4-(diethylamino)anilino]-4-oxobutanoic acid
CID 722023
4-[[6-(2-ethoxyphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid
CID 39194137
2-[(5-nitro-2-pyridinyl)-prop-2-enylamino]acetic acid
CID 79265032
4-[[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]amino]-4-oxobutanoic acid
CID 39178208
2-amino-N-[6-(dipropylamino)-3-pyridinyl]acetamide
CID 39181823
4-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-oxobutanoic acid
CID 39180266

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[bis(prop-2-enyl)amino]-3-pyridinyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[6-[bis(prop-2-enyl)amino]-3-pyridinyl]amino]-4-oxobutanoic acid (CID 39180236) is 4-[[6-[bis(prop-2-enyl)amino]-3-pyridinyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[6-[bis(prop-2-enyl)amino]-3-pyridinyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[6-[bis(prop-2-enyl)amino]-3-pyridinyl]amino]-4-oxobutanoic acid is C=CCN(CC=C)c1ccc(NC(=O)CCC(=O)O)cn1.
What is the InChIKey of 4-[[6-[bis(prop-2-enyl)amino]-3-pyridinyl]amino]-4-oxobutanoic acid?
The InChIKey is OKJMZIYYBCGMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-9-18(10-4-2)13-6-5-12(11-16-13)17-14(19)7-8-15(20)21/h3-6,11H,1-2,7-10H2,(H,17,19)(H,20,21).
What are the key properties of 4-[[6-[bis(prop-2-enyl)amino]-3-pyridinyl]amino]-4-oxobutanoic acid?
4-[[6-[bis(prop-2-enyl)amino]-3-pyridinyl]amino]-4-oxobutanoic acid has a molecular weight of 289.34 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[bis(prop-2-enyl)amino]-3-pyridinyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 39180236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).