1-[4-[3,5-dimethylocta-1,3,5,7-tetraen-2-yl(methyl)amino]piperidin-1-yl]-2-methylidenebut-3-en-1-one

C21H30N2O — CID 123921368

IUPAC1-[4-[3,5-dimethylocta-1,3,5,7-tetraen-2-yl(methyl)amino]piperidin-1-yl]-2-methylidenebut-3-en-1-one
SMILESC=CC=C(C)C=C(C)C(=C)N(C)C1CCN(C(=O)C(=C)C=C)CC1
InChIInChI=1S/C21H30N2O/c1-8-10-16(3)15-18(5)19(6)22(7)20-11-13-23(14-12-20)21(24)17(4)9-2/h8-10,15,20H,1-2,4,6,11-14H2,3,5,7H3
InChIKeyYOJXSYMYCGQQFG-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.24
Rot. Bonds7

About 1-[4-[3,5-dimethylocta-1,3,5,7-tetraen-2-yl(methyl)amino]piperidin-1-yl]-2-methylidenebut-3-en-1-one

1-[4-[3,5-dimethylocta-1,3,5,7-tetraen-2-yl(methyl)amino]piperidin-1-yl]-2-methylidenebut-3-en-1-one (PubChem CID 123921368) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-[4-[3,5-dimethylocta-1,3,5,7-tetraen-2-yl(methyl)amino]piperidin-1-yl]-2-methylidenebut-3-en-1-one.

Molecular Properties

Compound Name1-[4-[3,5-dimethylocta-1,3,5,7-tetraen-2-yl(methyl)amino]piperidin-1-yl]-2-methylidenebut-3-en-1-one
PubChem CID123921368
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name1-[4-[3,5-dimethylocta-1,3,5,7-tetraen-2-yl(methyl)amino]piperidin-1-yl]-2-methylidenebut-3-en-1-one
SMILESC=CC=C(C)C=C(C)C(=C)N(C)C1CCN(C(=O)C(=C)C=C)CC1
InChIInChI=1S/C21H30N2O/c1-8-10-16(3)15-18(5)19(6)22(7)20-11-13-23(14-12-20)21(24)17(4)9-2/h8-10,15,20H,1-2,4,6,11-14H2,3,5,7H3
InChIKeyYOJXSYMYCGQQFG-UHFFFAOYSA-N
XLogP4.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-dimethylocta-1,3,5,7-tetraen-2-yl(methyl)amino]piperidin-1-yl]-2-methylidenebut-3-en-1-one?
The IUPAC name of 1-[4-[3,5-dimethylocta-1,3,5,7-tetraen-2-yl(methyl)amino]piperidin-1-yl]-2-methylidenebut-3-en-1-one (CID 123921368) is 1-[4-[3,5-dimethylocta-1,3,5,7-tetraen-2-yl(methyl)amino]piperidin-1-yl]-2-methylidenebut-3-en-1-one.
What is the SMILES notation for 1-[4-[3,5-dimethylocta-1,3,5,7-tetraen-2-yl(methyl)amino]piperidin-1-yl]-2-methylidenebut-3-en-1-one?
The canonical SMILES for 1-[4-[3,5-dimethylocta-1,3,5,7-tetraen-2-yl(methyl)amino]piperidin-1-yl]-2-methylidenebut-3-en-1-one is C=CC=C(C)C=C(C)C(=C)N(C)C1CCN(C(=O)C(=C)C=C)CC1.
What is the InChIKey of 1-[4-[3,5-dimethylocta-1,3,5,7-tetraen-2-yl(methyl)amino]piperidin-1-yl]-2-methylidenebut-3-en-1-one?
The InChIKey is YOJXSYMYCGQQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-8-10-16(3)15-18(5)19(6)22(7)20-11-13-23(14-12-20)21(24)17(4)9-2/h8-10,15,20H,1-2,4,6,11-14H2,3,5,7H3.
What are the key properties of 1-[4-[3,5-dimethylocta-1,3,5,7-tetraen-2-yl(methyl)amino]piperidin-1-yl]-2-methylidenebut-3-en-1-one?
1-[4-[3,5-dimethylocta-1,3,5,7-tetraen-2-yl(methyl)amino]piperidin-1-yl]-2-methylidenebut-3-en-1-one has a molecular weight of 326.48 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-dimethylocta-1,3,5,7-tetraen-2-yl(methyl)amino]piperidin-1-yl]-2-methylidenebut-3-en-1-one is sourced from PubChem (CID 123921368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).