1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde

C12H20N2O2 — CID 166115709

IUPAC1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde
SMILESCN(C)C/C=C/C(=O)N1CCC(C=O)CC1
InChIInChI=1S/C12H20N2O2/c1-13(2)7-3-4-12(16)14-8-5-11(10-15)6-9-14/h3-4,10-11H,5-9H2,1-2H3/b4-3+
InChIKeyFKESKIKNFLPBOZ-ONEGZZNKSA-N
MW224.30 g/mol
LogP0.54
Rot. Bonds4

About 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde

1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde (PubChem CID 166115709) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde
PubChem CID166115709
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde
SMILESCN(C)C/C=C/C(=O)N1CCC(C=O)CC1
InChIInChI=1S/C12H20N2O2/c1-13(2)7-3-4-12(16)14-8-5-11(10-15)6-9-14/h3-4,10-11H,5-9H2,1-2H3/b4-3+
InChIKeyFKESKIKNFLPBOZ-ONEGZZNKSA-N
XLogP0.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde (CID 166115709) is 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde is CN(C)C/C=C/C(=O)N1CCC(C=O)CC1.
What is the InChIKey of 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde?
The InChIKey is FKESKIKNFLPBOZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-13(2)7-3-4-12(16)14-8-5-11(10-15)6-9-14/h3-4,10-11H,5-9H2,1-2H3/b4-3+.
What are the key properties of 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde?
1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde has a molecular weight of 224.30 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 166115709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).