3-[(1-ethylpiperidin-3-yl)methyl]but-3-enal

C12H21NO — CID 117268741

IUPAC3-[(1-ethylpiperidin-3-yl)methyl]but-3-enal
SMILESC=C(CC=O)CC1CCCN(CC)C1
InChIInChI=1S/C12H21NO/c1-3-13-7-4-5-12(10-13)9-11(2)6-8-14/h8,12H,2-7,9-10H2,1H3
InChIKeyOUSKCENUHPBHKW-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.25
Rot. Bonds5

About 3-[(1-ethylpiperidin-3-yl)methyl]but-3-enal

3-[(1-ethylpiperidin-3-yl)methyl]but-3-enal (PubChem CID 117268741) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-[(1-ethylpiperidin-3-yl)methyl]but-3-enal.

Molecular Properties

Compound Name3-[(1-ethylpiperidin-3-yl)methyl]but-3-enal
PubChem CID117268741
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-[(1-ethylpiperidin-3-yl)methyl]but-3-enal
SMILESC=C(CC=O)CC1CCCN(CC)C1
InChIInChI=1S/C12H21NO/c1-3-13-7-4-5-12(10-13)9-11(2)6-8-14/h8,12H,2-7,9-10H2,1H3
InChIKeyOUSKCENUHPBHKW-UHFFFAOYSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.25
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'}

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Related Compounds

2-[(1-ethylpiperidin-3-yl)methyl]-N-methylprop-2-en-1-amine
CID 117266395
3-[(1-ethylpyrrolidin-2-yl)methyl]but-3-enal
CID 117268629
[(3S)-1-ethylpiperidin-3-yl]methanol
CID 26722496
[(3R)-1-ethylpiperidin-3-yl]methanamine
CID 7200431
(3R)-1-ethyl-3-[(2S)-2-methylbutyl]piperidine
CID 11789881
2-cyclopentyl-N-[(1-ethylpiperidin-3-yl)methyl]acetamide
CID 75418465
1-(1-ethylpyrrolidin-3-yl)propan-2-one
CID 91527917
3-(1-ethylpyrrolidin-2-yl)but-3-enal
CID 117268517
N-[(1-ethylpiperidin-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 83982976
2-(1-ethylpiperidin-3-yl)acetonitrile
CID 83914081
3-(ethoxymethyl)-1-ethylpiperidine
CID 91434061
1,3-bis(2-methylpropyl)piperidine;1-ethyl-3-(2-methylpropyl)piperidine
CID 169241986

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpiperidin-3-yl)methyl]but-3-enal?
The IUPAC name of 3-[(1-ethylpiperidin-3-yl)methyl]but-3-enal (CID 117268741) is 3-[(1-ethylpiperidin-3-yl)methyl]but-3-enal.
What is the SMILES notation for 3-[(1-ethylpiperidin-3-yl)methyl]but-3-enal?
The canonical SMILES for 3-[(1-ethylpiperidin-3-yl)methyl]but-3-enal is C=C(CC=O)CC1CCCN(CC)C1.
What is the InChIKey of 3-[(1-ethylpiperidin-3-yl)methyl]but-3-enal?
The InChIKey is OUSKCENUHPBHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-3-13-7-4-5-12(10-13)9-11(2)6-8-14/h8,12H,2-7,9-10H2,1H3.
What are the key properties of 3-[(1-ethylpiperidin-3-yl)methyl]but-3-enal?
3-[(1-ethylpiperidin-3-yl)methyl]but-3-enal has a molecular weight of 195.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpiperidin-3-yl)methyl]but-3-enal is sourced from PubChem (CID 117268741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).