3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one

C15H26N2O — CID 67734469

IUPAC3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one
SMILESCC(=CC(=O)C1CCCN1C)NC1CCCCC1
InChIInChI=1S/C15H26N2O/c1-12(16-13-7-4-3-5-8-13)11-15(18)14-9-6-10-17(14)2/h11,13-14,16H,3-10H2,1-2H3
InChIKeyYFPQSMVLWGQVPA-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.48
Rot. Bonds4

About 3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one

3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one (PubChem CID 67734469) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one
PubChem CID67734469
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one
SMILESCC(=CC(=O)C1CCCN1C)NC1CCCCC1
InChIInChI=1S/C15H26N2O/c1-12(16-13-7-4-3-5-8-13)11-15(18)14-9-6-10-17(14)2/h11,13-14,16H,3-10H2,1-2H3
InChIKeyYFPQSMVLWGQVPA-UHFFFAOYSA-N
XLogP2.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one?
The IUPAC name of 3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one (CID 67734469) is 3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one.
What is the SMILES notation for 3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one?
The canonical SMILES for 3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one is CC(=CC(=O)C1CCCN1C)NC1CCCCC1.
What is the InChIKey of 3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one?
The InChIKey is YFPQSMVLWGQVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-12(16-13-7-4-3-5-8-13)11-15(18)14-9-6-10-17(14)2/h11,13-14,16H,3-10H2,1-2H3.
What are the key properties of 3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one?
3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one has a molecular weight of 250.39 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one is sourced from PubChem (CID 67734469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).