(E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one

C15H28N2O — CID 139479032

IUPAC(E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCCC(C)C1CCN(C(=O)/C=C/CN(C)C)CC1
InChIInChI=1S/C15H28N2O/c1-5-13(2)14-8-11-17(12-9-14)15(18)7-6-10-16(3)4/h6-7,13-14H,5,8-12H2,1-4H3/b7-6+
InChIKeyNPYGWVOTZWMJEZ-VOTSOKGWSA-N
MW252.40 g/mol
LogP2.39
Rot. Bonds5

About (E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one

(E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one (PubChem CID 139479032) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is (E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
PubChem CID139479032
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name(E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCCC(C)C1CCN(C(=O)/C=C/CN(C)C)CC1
InChIInChI=1S/C15H28N2O/c1-5-13(2)14-8-11-17(12-9-14)15(18)7-6-10-16(3)4/h6-7,13-14H,5,8-12H2,1-4H3/b7-6+
InChIKeyNPYGWVOTZWMJEZ-VOTSOKGWSA-N
XLogP2.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde
CID 166115709
lithium 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carboxylate
CID 142547771
(E)-4-(dimethylamino)-1-[4-(5-methylthiophen-2-yl)piperidin-1-yl]but-2-en-1-one
CID 176557819
1-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid
CID 138491070
(E)-1-(2-cyclohexyl-2,7-diazaspiro[3.4]octan-7-yl)-4-(dimethylamino)but-2-en-1-one
CID 129306632
1-[(E)-4-(dimethylamino)but-2-enoyl]azetidine-3-carbonitrile
CID 138042751
(E)-4-(dimethylamino)-1-[3-ethyl-3-(3-methylbutan-2-yl)piperidin-1-yl]but-2-en-1-one
CID 169182809
(E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 129306627
[(E)-but-2-enyl] 4-butan-2-ylpiperidine-1-carboxylate;prop-1-ene
CID 142940682
4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
CID 90739083
(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 166419448
(E)-4-(dimethylamino)-1-[4-(triazol-1-yl)azepan-1-yl]but-2-en-1-one
CID 166407447

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one (CID 139479032) is (E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one is CCC(C)C1CCN(C(=O)/C=C/CN(C)C)CC1.
What is the InChIKey of (E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one?
The InChIKey is NPYGWVOTZWMJEZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H28N2O/c1-5-13(2)14-8-11-17(12-9-14)15(18)7-6-10-16(3)4/h6-7,13-14H,5,8-12H2,1-4H3/b7-6+.
What are the key properties of (E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one?
(E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one has a molecular weight of 252.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 139479032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).