N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide

C19H24N2O2 — CID 166406452

IUPACN-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2C3CCC2CC(C)C3)cc1
InChIInChI=1S/C19H24N2O2/c1-3-18(22)20-12-14-4-6-15(7-5-14)19(23)21-16-8-9-17(21)11-13(2)10-16/h3-7,13,16-17H,1,8-12H2,2H3,(H,20,22)
InChIKeyZSCPIUWGQRYARI-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.89
Rot. Bonds4

About N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide

N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide (PubChem CID 166406452) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide
PubChem CID166406452
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC NameN-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2C3CCC2CC(C)C3)cc1
InChIInChI=1S/C19H24N2O2/c1-3-18(22)20-12-14-4-6-15(7-5-14)19(23)21-16-8-9-17(21)11-13(2)10-16/h3-7,13,16-17H,1,8-12H2,2H3,(H,20,22)
InChIKeyZSCPIUWGQRYARI-UHFFFAOYSA-N
XLogP2.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-[(1S)-1-(oxan-4-yl)ethyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 166408483
N-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide
CID 166405890
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
N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166410390
N-[[4-(1-ethyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166411170
N-[[4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenyl]methyl]-3-methylbut-2-enamide
CID 98350050
N-[[4-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenyl]methyl]prop-2-enamide
CID 166410478
N-[[4-(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166404769
N-[[4-(4-ethoxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]prop-2-enamide
CID 166404416
N-[[4-(5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166411176
N-[4-[(2,5-dioxocyclopentyl)methyl]phenyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 162489350

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide (CID 166406452) is N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(C(=O)N2C3CCC2CC(C)C3)cc1.
What is the InChIKey of N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide?
The InChIKey is ZSCPIUWGQRYARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-3-18(22)20-12-14-4-6-15(7-5-14)19(23)21-16-8-9-17(21)11-13(2)10-16/h3-7,13,16-17H,1,8-12H2,2H3,(H,20,22).
What are the key properties of N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide?
N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide has a molecular weight of 312.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 166406452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).