1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one

C12H21NO — CID 130157704

IUPAC1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one
SMILESCCC1CCN(C(=O)C=C(C)C)CC1
InChIInChI=1S/C12H21NO/c1-4-11-5-7-13(8-6-11)12(14)9-10(2)3/h9,11H,4-8H2,1-3H3
InChIKeyPBDQQBWDKFGRAI-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.60
Rot. Bonds2

About 1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one

1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one (PubChem CID 130157704) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one
PubChem CID130157704
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one
SMILESCCC1CCN(C(=O)C=C(C)C)CC1
InChIInChI=1S/C12H21NO/c1-4-11-5-7-13(8-6-11)12(14)9-10(2)3/h9,11H,4-8H2,1-3H3
InChIKeyPBDQQBWDKFGRAI-UHFFFAOYSA-N
XLogP2.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid
CID 78980454
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
CID 115746427
1-[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl]-3-methylbut-2-en-1-one
CID 25280992
4-ethyl-1-prop-1-en-2-ylpiperidine
CID 142170735
2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide
CID 108922287
(4-ethylpiperidin-1-yl)-(4-methylpiperazin-1-yl)methanone
CID 14084840
(1-acetylpiperidin-4-yl)methanesulfonamide
CID 130657862
1-(3-aminopiperidin-1-yl)-3-methylbut-2-en-1-one
CID 61295908
3-methyl-1-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]but-2-en-1-one
CID 46086793
3-methyl-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]but-2-en-1-one
CID 90590226
(E)-3-(3-aminophenyl)-1-(4-ethylpiperidin-1-yl)prop-2-en-1-one
CID 115343373
2-methyl-N-[1-(3-methylbut-2-enoyl)piperidin-4-yl]propanamide
CID 113223568

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one (CID 130157704) is 1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one is CCC1CCN(C(=O)C=C(C)C)CC1.
What is the InChIKey of 1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one?
The InChIKey is PBDQQBWDKFGRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-11-5-7-13(8-6-11)12(14)9-10(2)3/h9,11H,4-8H2,1-3H3.
What are the key properties of 1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one?
1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 130157704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).