4-[(2,6-dimethylpiperidin-1-yl)amino]-2-ethylbut-2-enoic acid

C13H24N2O2 — CID 103261099

IUPAC4-[(2,6-dimethylpiperidin-1-yl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCNN1C(C)CCCC1C)C(=O)O
InChIInChI=1S/C13H24N2O2/c1-4-12(13(16)17)8-9-14-15-10(2)6-5-7-11(15)3/h8,10-11,14H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyJJXHDAUYWPPITO-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.17
Rot. Bonds5

About 4-[(2,6-dimethylpiperidin-1-yl)amino]-2-ethylbut-2-enoic acid

4-[(2,6-dimethylpiperidin-1-yl)amino]-2-ethylbut-2-enoic acid (PubChem CID 103261099) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 4-[(2,6-dimethylpiperidin-1-yl)amino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(2,6-dimethylpiperidin-1-yl)amino]-2-ethylbut-2-enoic acid
PubChem CID103261099
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name4-[(2,6-dimethylpiperidin-1-yl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCNN1C(C)CCCC1C)C(=O)O
InChIInChI=1S/C13H24N2O2/c1-4-12(13(16)17)8-9-14-15-10(2)6-5-7-11(15)3/h8,10-11,14H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyJJXHDAUYWPPITO-UHFFFAOYSA-N
XLogP2.17
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid
CID 103235504
2-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid
CID 106362430
2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid
CID 106137074
2,6-dimethyl-N-prop-2-enylpiperidin-1-amine
CID 83013567
4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid
CID 103240089
4-[(2,6-dimethylpiperidin-1-yl)amino]-N-methylbutanamide
CID 83014404
2-ethyl-4-(4-methylpiperidin-1-yl)but-2-enoic acid
CID 77101855
2-ethyl-4-[(1R,3R)-3-hydroxycyclohexyl]but-2-enoic acid
CID 69494108
2-ethyl-4-[(1S,3S)-3-hydroxycyclohexyl]but-2-enoic acid
CID 69494103
2-ethyl-4-(methoxyamino)but-2-enoic acid
CID 103254318
N-cyclohexyl-2-[(2,6-dimethylpiperidin-1-yl)amino]acetamide
CID 83014611
3-[(2,6-dimethylpiperidin-1-yl)amino]-3-oxopropanoic acid
CID 83024199

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylpiperidin-1-yl)amino]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[(2,6-dimethylpiperidin-1-yl)amino]-2-ethylbut-2-enoic acid (CID 103261099) is 4-[(2,6-dimethylpiperidin-1-yl)amino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[(2,6-dimethylpiperidin-1-yl)amino]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[(2,6-dimethylpiperidin-1-yl)amino]-2-ethylbut-2-enoic acid is CCC(=CCNN1C(C)CCCC1C)C(=O)O.
What is the InChIKey of 4-[(2,6-dimethylpiperidin-1-yl)amino]-2-ethylbut-2-enoic acid?
The InChIKey is JJXHDAUYWPPITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-4-12(13(16)17)8-9-14-15-10(2)6-5-7-11(15)3/h8,10-11,14H,4-7,9H2,1-3H3,(H,16,17).
What are the key properties of 4-[(2,6-dimethylpiperidin-1-yl)amino]-2-ethylbut-2-enoic acid?
4-[(2,6-dimethylpiperidin-1-yl)amino]-2-ethylbut-2-enoic acid has a molecular weight of 240.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylpiperidin-1-yl)amino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103261099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).