(E)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(2-chlorophenyl)but-2-enamide

C18H23ClN2O — CID 132969474

IUPAC(E)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(2-chlorophenyl)but-2-enamide
SMILESC/C(=C\C(=O)NC1CCN2CCCC2C1)c1ccccc1Cl
InChIInChI=1S/C18H23ClN2O/c1-13(16-6-2-3-7-17(16)19)11-18(22)20-14-8-10-21-9-4-5-15(21)12-14/h2-3,6-7,11,14-15H,4-5,8-10,12H2,1H3,(H,20,22)/b13-11+
InChIKeyYDYQGEWZOQCXAA-ACCUITESSA-N
MW318.85 g/mol
LogP3.49
Rot. Bonds3

About (E)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(2-chlorophenyl)but-2-enamide

(E)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(2-chlorophenyl)but-2-enamide (PubChem CID 132969474) has the molecular formula C18H23ClN2O and a molecular weight of 318.85 g/mol. Its IUPAC name is (E)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(2-chlorophenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(2-chlorophenyl)but-2-enamide
PubChem CID132969474
Molecular FormulaC18H23ClN2O
Molecular Weight318.85 g/mol
Exact Mass318.15
IUPAC Name(E)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(2-chlorophenyl)but-2-enamide
SMILESC/C(=C\C(=O)NC1CCN2CCCC2C1)c1ccccc1Cl
InChIInChI=1S/C18H23ClN2O/c1-13(16-6-2-3-7-17(16)19)11-18(22)20-14-8-10-21-9-4-5-15(21)12-14/h2-3,6-7,11,14-15H,4-5,8-10,12H2,1H3,(H,20,22)/b13-11+
InChIKeyYDYQGEWZOQCXAA-ACCUITESSA-N
XLogP3.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 53.49
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

(E)-3-(2-chlorophenyl)-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]but-2-enamide
CID 97464288
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-iodobenzamide
CID 112728999
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,6-dihydroxybenzamide
CID 103890321
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,6-dichloropyridine-4-carboxamide
CID 112731766
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)thiophene-2-carboxamide
CID 113223630
1-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3-(2-methyl-1-phenylmethoxypropan-2-yl)urea
CID 124844383
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-fluorobenzamide
CID 113223634
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-5,6-dichloropyridine-3-carboxamide
CID 78968147
2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetamide;dihydrochloride
CID 119854320
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-bromobenzamide
CID 112728997
1-[(E)-3-(2-chlorophenyl)but-2-enoyl]piperidine-4-carboxylic acid
CID 132984174
6-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-5-chloropyridine-3-carboxamide
CID 78916895

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(2-chlorophenyl)but-2-enamide?
The IUPAC name of (E)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(2-chlorophenyl)but-2-enamide (CID 132969474) is (E)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(2-chlorophenyl)but-2-enamide.
What is the SMILES notation for (E)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(2-chlorophenyl)but-2-enamide?
The canonical SMILES for (E)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(2-chlorophenyl)but-2-enamide is C/C(=C\C(=O)NC1CCN2CCCC2C1)c1ccccc1Cl.
What is the InChIKey of (E)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(2-chlorophenyl)but-2-enamide?
The InChIKey is YDYQGEWZOQCXAA-ACCUITESSA-N. The full InChI is InChI=1S/C18H23ClN2O/c1-13(16-6-2-3-7-17(16)19)11-18(22)20-14-8-10-21-9-4-5-15(21)12-14/h2-3,6-7,11,14-15H,4-5,8-10,12H2,1H3,(H,20,22)/b13-11+.
What are the key properties of (E)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(2-chlorophenyl)but-2-enamide?
(E)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(2-chlorophenyl)but-2-enamide has a molecular weight of 318.85 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-(2-chlorophenyl)but-2-enamide is sourced from PubChem (CID 132969474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).