(6E)-N,3-dimethyl-2-(4-morpholin-2-ylphenyl)imino-4,5-dihydro-3H-azocine-7-carboxamide

C20H26N4O2 — CID 123896225

IUPAC(6E)-N,3-dimethyl-2-(4-morpholin-2-ylphenyl)imino-4,5-dihydro-3H-azocine-7-carboxamide
SMILESCNC(=O)C1=C/CCC(C)C(=N/c2ccc(C3CNCCO3)cc2)/N=C\1
InChIInChI=1S/C20H26N4O2/c1-14-4-3-5-16(20(25)21-2)12-23-19(14)24-17-8-6-15(7-9-17)18-13-22-10-11-26-18/h5-9,12,14,18,22H,3-4,10-11,13H2,1-2H3,(H,21,25)/b16-5+,23-12-,24-19-
InChIKeyFWUUEULJIQATGF-NSGIJPHESA-N
MW354.45 g/mol
LogP2.55
Rot. Bonds3

About (6E)-N,3-dimethyl-2-(4-morpholin-2-ylphenyl)imino-4,5-dihydro-3H-azocine-7-carboxamide

(6E)-N,3-dimethyl-2-(4-morpholin-2-ylphenyl)imino-4,5-dihydro-3H-azocine-7-carboxamide (PubChem CID 123896225) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (6E)-N,3-dimethyl-2-(4-morpholin-2-ylphenyl)imino-4,5-dihydro-3H-azocine-7-carboxamide.

Molecular Properties

Compound Name(6E)-N,3-dimethyl-2-(4-morpholin-2-ylphenyl)imino-4,5-dihydro-3H-azocine-7-carboxamide
PubChem CID123896225
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(6E)-N,3-dimethyl-2-(4-morpholin-2-ylphenyl)imino-4,5-dihydro-3H-azocine-7-carboxamide
SMILESCNC(=O)C1=C/CCC(C)C(=N/c2ccc(C3CNCCO3)cc2)/N=C\1
InChIInChI=1S/C20H26N4O2/c1-14-4-3-5-16(20(25)21-2)12-23-19(14)24-17-8-6-15(7-9-17)18-13-22-10-11-26-18/h5-9,12,14,18,22H,3-4,10-11,13H2,1-2H3,(H,21,25)/b16-5+,23-12-,24-19-
InChIKeyFWUUEULJIQATGF-NSGIJPHESA-N
XLogP2.55
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-N,3-dimethyl-2-(4-morpholin-2-ylphenyl)imino-4,5-dihydro-3H-azocine-7-carboxamide?
The IUPAC name of (6E)-N,3-dimethyl-2-(4-morpholin-2-ylphenyl)imino-4,5-dihydro-3H-azocine-7-carboxamide (CID 123896225) is (6E)-N,3-dimethyl-2-(4-morpholin-2-ylphenyl)imino-4,5-dihydro-3H-azocine-7-carboxamide.
What is the SMILES notation for (6E)-N,3-dimethyl-2-(4-morpholin-2-ylphenyl)imino-4,5-dihydro-3H-azocine-7-carboxamide?
The canonical SMILES for (6E)-N,3-dimethyl-2-(4-morpholin-2-ylphenyl)imino-4,5-dihydro-3H-azocine-7-carboxamide is CNC(=O)C1=C/CCC(C)C(=N/c2ccc(C3CNCCO3)cc2)/N=C\1.
What is the InChIKey of (6E)-N,3-dimethyl-2-(4-morpholin-2-ylphenyl)imino-4,5-dihydro-3H-azocine-7-carboxamide?
The InChIKey is FWUUEULJIQATGF-NSGIJPHESA-N. The full InChI is InChI=1S/C20H26N4O2/c1-14-4-3-5-16(20(25)21-2)12-23-19(14)24-17-8-6-15(7-9-17)18-13-22-10-11-26-18/h5-9,12,14,18,22H,3-4,10-11,13H2,1-2H3,(H,21,25)/b16-5+,23-12-,24-19-.
What are the key properties of (6E)-N,3-dimethyl-2-(4-morpholin-2-ylphenyl)imino-4,5-dihydro-3H-azocine-7-carboxamide?
(6E)-N,3-dimethyl-2-(4-morpholin-2-ylphenyl)imino-4,5-dihydro-3H-azocine-7-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-N,3-dimethyl-2-(4-morpholin-2-ylphenyl)imino-4,5-dihydro-3H-azocine-7-carboxamide is sourced from PubChem (CID 123896225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).