N-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide

C21H28N2O3 — CID 166405747

IUPACN-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2CCC3(CCC(O)CC3)CC2)cc1
InChIInChI=1S/C21H28N2O3/c1-2-19(25)22-15-16-3-5-17(6-4-16)20(26)23-13-11-21(12-14-23)9-7-18(24)8-10-21/h2-6,18,24H,1,7-15H2,(H,22,25)
InChIKeyOKYBKBRHNPHYQJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.65
Rot. Bonds4

About N-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide

N-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide (PubChem CID 166405747) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide
PubChem CID166405747
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2CCC3(CCC(O)CC3)CC2)cc1
InChIInChI=1S/C21H28N2O3/c1-2-19(25)22-15-16-3-5-17(6-4-16)20(26)23-13-11-21(12-14-23)9-7-18(24)8-10-21/h2-6,18,24H,1,7-15H2,(H,22,25)
InChIKeyOKYBKBRHNPHYQJ-UHFFFAOYSA-N
XLogP2.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-ethoxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]prop-2-enamide
CID 166404416
N-[[4-[4-(hydroxymethyl)-4-phenylpiperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166404584
N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166410390
N-[[4-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]acetamide
CID 43393426
N-[[4-[3-(3,5-difluorophenyl)-3-fluoropyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166403662
N-[[4-[4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166410425
N-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 154860614
N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide
CID 166406452
N-[[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 52730929
N-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide
CID 166405890
N-[[4-(5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166411176
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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide (CID 166405747) is N-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(C(=O)N2CCC3(CCC(O)CC3)CC2)cc1.
What is the InChIKey of N-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide?
The InChIKey is OKYBKBRHNPHYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-2-19(25)22-15-16-3-5-17(6-4-16)20(26)23-13-11-21(12-14-23)9-7-18(24)8-10-21/h2-6,18,24H,1,7-15H2,(H,22,25).
What are the key properties of N-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide?
N-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide has a molecular weight of 356.47 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 166405747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).