N-buta-1,3-dien-2-yloxy-5-[(2,5-dimethylidenepyrrolidin-1-yl)methyl]-N-methylhex-5-enamide

C18H26N2O2 — CID 166865359

IUPACN-buta-1,3-dien-2-yloxy-5-[(2,5-dimethylidenepyrrolidin-1-yl)methyl]-N-methylhex-5-enamide
SMILESC=CC(=C)ON(C)C(=O)CCCC(=C)CN1C(=C)CCC1=C
InChIInChI=1S/C18H26N2O2/c1-7-17(5)22-19(6)18(21)10-8-9-14(2)13-20-15(3)11-12-16(20)4/h7H,1-5,8-13H2,6H3
InChIKeyLGKCITMLYNKKDS-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.93
Rot. Bonds9

About N-buta-1,3-dien-2-yloxy-5-[(2,5-dimethylidenepyrrolidin-1-yl)methyl]-N-methylhex-5-enamide

N-buta-1,3-dien-2-yloxy-5-[(2,5-dimethylidenepyrrolidin-1-yl)methyl]-N-methylhex-5-enamide (PubChem CID 166865359) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yloxy-5-[(2,5-dimethylidenepyrrolidin-1-yl)methyl]-N-methylhex-5-enamide.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yloxy-5-[(2,5-dimethylidenepyrrolidin-1-yl)methyl]-N-methylhex-5-enamide
PubChem CID166865359
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC NameN-buta-1,3-dien-2-yloxy-5-[(2,5-dimethylidenepyrrolidin-1-yl)methyl]-N-methylhex-5-enamide
SMILESC=CC(=C)ON(C)C(=O)CCCC(=C)CN1C(=C)CCC1=C
InChIInChI=1S/C18H26N2O2/c1-7-17(5)22-19(6)18(21)10-8-9-14(2)13-20-15(3)11-12-16(20)4/h7H,1-5,8-13H2,6H3
InChIKeyLGKCITMLYNKKDS-UHFFFAOYSA-N
XLogP3.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-buta-1,3-dien-2-yloxy-5-[(2,5-dimethylidenepyrrolidin-1-yl)methyl]-N-methylhex-5-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-amino-2-methylidenepentyl)-5-methylidenepyrrolidin-2-one
CID 146619279
1-(2,5-dimethylidenepyrrolidin-1-yl)-3-methylbutan-2-one
CID 175632000
2,5-dimethylidene-1-prop-2-enylpyrrolidine
CID 144985086
1-[2-[(2,5-dimethylidenepyrrolidin-1-yl)methyl]prop-2-enyl]-2,6-dimethylpiperidine
CID 144745371
1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate
CID 126540985
4-bromo-N-methyl-N-prop-2-enoylbutanamide
CID 19419942
(2,5-dioxopyrrolidin-1-yl) 5-[[2-(2H-azet-1-yl)-2-oxoacetyl]oxy-methylamino]-5-oxopentanoate
CID 163588977
[methyl(4-oxobutanoyl)amino] 4-(dimethylamino)butanoate
CID 178100525
N'-ethenyl-N'-propan-2-ylpentanediamide
CID 59324613
[methyl(4-oxobutanoyl)amino] 5-(methylamino)-5-oxopentanoate
CID 167132145
N-methoxy-N,5,5-trimethylhexanamide
CID 89296256
4-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]butanoic acid
CID 119136436

Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yloxy-5-[(2,5-dimethylidenepyrrolidin-1-yl)methyl]-N-methylhex-5-enamide?
The IUPAC name of N-buta-1,3-dien-2-yloxy-5-[(2,5-dimethylidenepyrrolidin-1-yl)methyl]-N-methylhex-5-enamide (CID 166865359) is N-buta-1,3-dien-2-yloxy-5-[(2,5-dimethylidenepyrrolidin-1-yl)methyl]-N-methylhex-5-enamide.
What is the SMILES notation for N-buta-1,3-dien-2-yloxy-5-[(2,5-dimethylidenepyrrolidin-1-yl)methyl]-N-methylhex-5-enamide?
The canonical SMILES for N-buta-1,3-dien-2-yloxy-5-[(2,5-dimethylidenepyrrolidin-1-yl)methyl]-N-methylhex-5-enamide is C=CC(=C)ON(C)C(=O)CCCC(=C)CN1C(=C)CCC1=C.
What is the InChIKey of N-buta-1,3-dien-2-yloxy-5-[(2,5-dimethylidenepyrrolidin-1-yl)methyl]-N-methylhex-5-enamide?
The InChIKey is LGKCITMLYNKKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-7-17(5)22-19(6)18(21)10-8-9-14(2)13-20-15(3)11-12-16(20)4/h7H,1-5,8-13H2,6H3.
What are the key properties of N-buta-1,3-dien-2-yloxy-5-[(2,5-dimethylidenepyrrolidin-1-yl)methyl]-N-methylhex-5-enamide?
N-buta-1,3-dien-2-yloxy-5-[(2,5-dimethylidenepyrrolidin-1-yl)methyl]-N-methylhex-5-enamide has a molecular weight of 302.42 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yloxy-5-[(2,5-dimethylidenepyrrolidin-1-yl)methyl]-N-methylhex-5-enamide is sourced from PubChem (CID 166865359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).