N-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide

C21H28N2O3 — CID 166405890

IUPACN-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2CC(C)OC3(CCCCC3)C2)cc1
InChIInChI=1S/C21H28N2O3/c1-3-19(24)22-13-17-7-9-18(10-8-17)20(25)23-14-16(2)26-21(15-23)11-5-4-6-12-21/h3,7-10,16H,1,4-6,11-15H2,2H3,(H,22,24)
InChIKeySHBYKASMAAJZNI-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.05
Rot. Bonds4

About N-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide

N-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide (PubChem CID 166405890) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide
PubChem CID166405890
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2CC(C)OC3(CCCCC3)C2)cc1
InChIInChI=1S/C21H28N2O3/c1-3-19(24)22-13-17-7-9-18(10-8-17)20(25)23-14-16(2)26-21(15-23)11-5-4-6-12-21/h3,7-10,16H,1,4-6,11-15H2,2H3,(H,22,24)
InChIKeySHBYKASMAAJZNI-UHFFFAOYSA-N
XLogP3.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide with MolForge

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Related Compounds

N-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide
CID 166405747
N-[[4-(4-ethoxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]prop-2-enamide
CID 166404416
N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide
CID 166406452
N-[[4-[4-(hydroxymethyl)-4-phenylpiperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166404584
N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738824
N-[[4-[3-(3,5-difluorophenyl)-3-fluoropyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166403662
[4-(aminomethyl)phenyl]-[(6S)-2,2,6-trimethylmorpholin-4-yl]methanone
CID 129366969
1-(cyclobutylmethyl)-3-[[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]urea
CID 95225967
N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166410390
N-[[4-(4-oxo-2,3,6,7,8,9,10,10a-octahydropyrimido[1,2-a]azepine-1-carbonyl)phenyl]methyl]prop-2-enamide
CID 166408600
1-[[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 95678855
N-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 154860614

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide (CID 166405890) is N-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(C(=O)N2CC(C)OC3(CCCCC3)C2)cc1.
What is the InChIKey of N-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide?
The InChIKey is SHBYKASMAAJZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-3-19(24)22-13-17-7-9-18(10-8-17)20(25)23-14-16(2)26-21(15-23)11-5-4-6-12-21/h3,7-10,16H,1,4-6,11-15H2,2H3,(H,22,24).
What are the key properties of N-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide?
N-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide has a molecular weight of 356.47 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 166405890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).