2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N,N-diethylacetamide

C22H30N2O4 — CID 86714967

IUPAC2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)C[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O
InChIInChI=1S/C22H30N2O4/c1-3-24(4-2)20(25)15-18-13-9-6-10-14-21(26)28-19(16-23-22(18)27)17-11-7-5-8-12-17/h5-9,11-12,18-19H,3-4,10,13-16H2,1-2H3,(H,23,27)/b9-6+/t18-,19-/m0/s1
InChIKeyLKCQTKQUIMJPNH-BDJRERGKSA-N
MW386.49 g/mol
LogP3.00
Rot. Bonds5

About 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N,N-diethylacetamide

2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N,N-diethylacetamide (PubChem CID 86714967) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N,N-diethylacetamide
PubChem CID86714967
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)C[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O
InChIInChI=1S/C22H30N2O4/c1-3-24(4-2)20(25)15-18-13-9-6-10-14-21(26)28-19(16-23-22(18)27)17-11-7-5-8-12-17/h5-9,11-12,18-19H,3-4,10,13-16H2,1-2H3,(H,23,27)/b9-6+/t18-,19-/m0/s1
InChIKeyLKCQTKQUIMJPNH-BDJRERGKSA-N
XLogP3.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N,N-diethylacetamide (CID 86714967) is 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N,N-diethylacetamide is CCN(CC)C(=O)C[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O.
What is the InChIKey of 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N,N-diethylacetamide?
The InChIKey is LKCQTKQUIMJPNH-BDJRERGKSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-3-24(4-2)20(25)15-18-13-9-6-10-14-21(26)28-19(16-23-22(18)27)17-11-7-5-8-12-17/h5-9,11-12,18-19H,3-4,10,13-16H2,1-2H3,(H,23,27)/b9-6+/t18-,19-/m0/s1.
What are the key properties of 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N,N-diethylacetamide?
2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N,N-diethylacetamide has a molecular weight of 386.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S,8E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N,N-diethylacetamide is sourced from PubChem (CID 86714967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).