(3S)-1-benzyl-3,4,5,8-tetrahydro-2H-azocine-3-carboxamide

C15H20N2O — CID 28820595

IUPAC(3S)-1-benzyl-3,4,5,8-tetrahydro-2H-azocine-3-carboxamide
SMILESNC(=O)[C@H]1CCC=CCN(Cc2ccccc2)C1
InChIInChI=1S/C15H20N2O/c16-15(18)14-9-5-2-6-10-17(12-14)11-13-7-3-1-4-8-13/h1-4,6-8,14H,5,9-12H2,(H2,16,18)/t14-/m0/s1
InChIKeyANCWJWJAKYSJLJ-AWEZNQCLSA-N
MW244.34 g/mol
LogP1.94
Rot. Bonds3

About (3S)-1-benzyl-3,4,5,8-tetrahydro-2H-azocine-3-carboxamide

(3S)-1-benzyl-3,4,5,8-tetrahydro-2H-azocine-3-carboxamide (PubChem CID 28820595) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is (3S)-1-benzyl-3,4,5,8-tetrahydro-2H-azocine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-benzyl-3,4,5,8-tetrahydro-2H-azocine-3-carboxamide
PubChem CID28820595
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name(3S)-1-benzyl-3,4,5,8-tetrahydro-2H-azocine-3-carboxamide
SMILESNC(=O)[C@H]1CCC=CCN(Cc2ccccc2)C1
InChIInChI=1S/C15H20N2O/c16-15(18)14-9-5-2-6-10-17(12-14)11-13-7-3-1-4-8-13/h1-4,6-8,14H,5,9-12H2,(H2,16,18)/t14-/m0/s1
InChIKeyANCWJWJAKYSJLJ-AWEZNQCLSA-N
XLogP1.94
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 26458131

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3,4,5,8-tetrahydro-2H-azocine-3-carboxamide?
The IUPAC name of (3S)-1-benzyl-3,4,5,8-tetrahydro-2H-azocine-3-carboxamide (CID 28820595) is (3S)-1-benzyl-3,4,5,8-tetrahydro-2H-azocine-3-carboxamide.
What is the SMILES notation for (3S)-1-benzyl-3,4,5,8-tetrahydro-2H-azocine-3-carboxamide?
The canonical SMILES for (3S)-1-benzyl-3,4,5,8-tetrahydro-2H-azocine-3-carboxamide is NC(=O)[C@H]1CCC=CCN(Cc2ccccc2)C1.
What is the InChIKey of (3S)-1-benzyl-3,4,5,8-tetrahydro-2H-azocine-3-carboxamide?
The InChIKey is ANCWJWJAKYSJLJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20N2O/c16-15(18)14-9-5-2-6-10-17(12-14)11-13-7-3-1-4-8-13/h1-4,6-8,14H,5,9-12H2,(H2,16,18)/t14-/m0/s1.
What are the key properties of (3S)-1-benzyl-3,4,5,8-tetrahydro-2H-azocine-3-carboxamide?
(3S)-1-benzyl-3,4,5,8-tetrahydro-2H-azocine-3-carboxamide has a molecular weight of 244.34 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3,4,5,8-tetrahydro-2H-azocine-3-carboxamide is sourced from PubChem (CID 28820595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).