1-methyl-4-[[[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]amino]methyl]pyrrolidin-2-one

C19H32N2O — CID 136562424

IUPAC1-methyl-4-[[[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]amino]methyl]pyrrolidin-2-one
SMILESCC1=CCCC(C)(C)C1/C=C/C(C)NCC1CC(=O)N(C)C1
InChIInChI=1S/C19H32N2O/c1-14-7-6-10-19(3,4)17(14)9-8-15(2)20-12-16-11-18(22)21(5)13-16/h7-9,15-17,20H,6,10-13H2,1-5H3/b9-8+
InChIKeyOEAWJOAFDHIISU-CMDGGOBGSA-N
MW304.48 g/mol
LogP3.38
Rot. Bonds5

About 1-methyl-4-[[[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]amino]methyl]pyrrolidin-2-one

1-methyl-4-[[[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]amino]methyl]pyrrolidin-2-one (PubChem CID 136562424) has the molecular formula C19H32N2O and a molecular weight of 304.48 g/mol. Its IUPAC name is 1-methyl-4-[[[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-methyl-4-[[[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]amino]methyl]pyrrolidin-2-one
PubChem CID136562424
Molecular FormulaC19H32N2O
Molecular Weight304.48 g/mol
Exact Mass304.25
IUPAC Name1-methyl-4-[[[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]amino]methyl]pyrrolidin-2-one
SMILESCC1=CCCC(C)(C)C1/C=C/C(C)NCC1CC(=O)N(C)C1
InChIInChI=1S/C19H32N2O/c1-14-7-6-10-19(3,4)17(14)9-8-15(2)20-12-16-11-18(22)21(5)13-16/h7-9,15-17,20H,6,10-13H2,1-5H3/b9-8+
InChIKeyOEAWJOAFDHIISU-CMDGGOBGSA-N
XLogP3.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]amino]methyl]pyrrolidin-2-one?
The IUPAC name of 1-methyl-4-[[[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]amino]methyl]pyrrolidin-2-one (CID 136562424) is 1-methyl-4-[[[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-methyl-4-[[[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]amino]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-methyl-4-[[[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]amino]methyl]pyrrolidin-2-one is CC1=CCCC(C)(C)C1/C=C/C(C)NCC1CC(=O)N(C)C1.
What is the InChIKey of 1-methyl-4-[[[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]amino]methyl]pyrrolidin-2-one?
The InChIKey is OEAWJOAFDHIISU-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H32N2O/c1-14-7-6-10-19(3,4)17(14)9-8-15(2)20-12-16-11-18(22)21(5)13-16/h7-9,15-17,20H,6,10-13H2,1-5H3/b9-8+.
What are the key properties of 1-methyl-4-[[[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]amino]methyl]pyrrolidin-2-one?
1-methyl-4-[[[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]amino]methyl]pyrrolidin-2-one has a molecular weight of 304.48 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 136562424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).