3-(1-ethylpiperidin-2-yl)but-3-enal

C11H19NO — CID 117268573

IUPAC3-(1-ethylpiperidin-2-yl)but-3-enal
SMILESC=C(CC=O)C1CCCCN1CC
InChIInChI=1S/C11H19NO/c1-3-12-8-5-4-6-11(12)10(2)7-9-13/h9,11H,2-8H2,1H3
InChIKeyOBMVYZORGBMOIY-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.01
Rot. Bonds4

About 3-(1-ethylpiperidin-2-yl)but-3-enal

3-(1-ethylpiperidin-2-yl)but-3-enal (PubChem CID 117268573) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-(1-ethylpiperidin-2-yl)but-3-enal.

Molecular Properties

Compound Name3-(1-ethylpiperidin-2-yl)but-3-enal
PubChem CID117268573
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-(1-ethylpiperidin-2-yl)but-3-enal
SMILESC=C(CC=O)C1CCCCN1CC
InChIInChI=1S/C11H19NO/c1-3-12-8-5-4-6-11(12)10(2)7-9-13/h9,11H,2-8H2,1H3
InChIKeyOBMVYZORGBMOIY-UHFFFAOYSA-N
XLogP2.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1-ethylpiperidin-2-yl)but-3-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-ethylpyrrolidin-2-yl)but-3-enal
CID 117268517
3-[(1-ethylpyrrolidin-2-yl)methyl]but-3-enal
CID 117268629
1-ethylpyrrolidine-2-carboxylic acid
CID 19371949
3-cyclopropylbut-3-enal
CID 117269166
1-(1-ethylpyrrolidin-2-yl)ethenesulfonyl chloride
CID 117266540
CID 66737893
CID 66737893
(1-ethylpiperidin-2-yl)-morpholin-4-ylmethanone
CID 142202703
tert-butyl 2-[(2S)-1-ethylpiperidin-2-yl]-2-oxoacetate
CID 175746898
acetic acid;(2S)-1-ethylpyrrolidine-2-carboxamide
CID 67308625
1-(2-deuterioethyl)piperidine-2-carboxylic acid
CID 139894502
ethyl 1-(2-bromoprop-2-enyl)piperidine-2-carboxylate
CID 78968925
(2S)-N-cyclopropyl-1-ethylpyrrolidine-2-carboxamide
CID 89087707

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpiperidin-2-yl)but-3-enal?
The IUPAC name of 3-(1-ethylpiperidin-2-yl)but-3-enal (CID 117268573) is 3-(1-ethylpiperidin-2-yl)but-3-enal.
What is the SMILES notation for 3-(1-ethylpiperidin-2-yl)but-3-enal?
The canonical SMILES for 3-(1-ethylpiperidin-2-yl)but-3-enal is C=C(CC=O)C1CCCCN1CC.
What is the InChIKey of 3-(1-ethylpiperidin-2-yl)but-3-enal?
The InChIKey is OBMVYZORGBMOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-3-12-8-5-4-6-11(12)10(2)7-9-13/h9,11H,2-8H2,1H3.
What are the key properties of 3-(1-ethylpiperidin-2-yl)but-3-enal?
3-(1-ethylpiperidin-2-yl)but-3-enal has a molecular weight of 181.28 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpiperidin-2-yl)but-3-enal is sourced from PubChem (CID 117268573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).