ethyl (5Z,7E)-1-benzyl-5-ethyl-4-methoxy-3,4-dihydro-2H-azocine-7-carboxylate

C20H27NO3 — CID 11738977

IUPACethyl (5Z,7E)-1-benzyl-5-ethyl-4-methoxy-3,4-dihydro-2H-azocine-7-carboxylate
SMILESCCOC(=O)C1=C/N(Cc2ccccc2)CCC(OC)/C(CC)=C\1
InChIInChI=1S/C20H27NO3/c1-4-17-13-18(20(22)24-5-2)15-21(12-11-19(17)23-3)14-16-9-7-6-8-10-16/h6-10,13,15,19H,4-5,11-12,14H2,1-3H3/b17-13-,18-15+
InChIKeySJOPGPVLPCACJK-CIPKVAARSA-N
MW329.44 g/mol
LogP3.69
Rot. Bonds6

About ethyl (5Z,7E)-1-benzyl-5-ethyl-4-methoxy-3,4-dihydro-2H-azocine-7-carboxylate

ethyl (5Z,7E)-1-benzyl-5-ethyl-4-methoxy-3,4-dihydro-2H-azocine-7-carboxylate (PubChem CID 11738977) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is ethyl (5Z,7E)-1-benzyl-5-ethyl-4-methoxy-3,4-dihydro-2H-azocine-7-carboxylate.

Molecular Properties

Compound Nameethyl (5Z,7E)-1-benzyl-5-ethyl-4-methoxy-3,4-dihydro-2H-azocine-7-carboxylate
PubChem CID11738977
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Nameethyl (5Z,7E)-1-benzyl-5-ethyl-4-methoxy-3,4-dihydro-2H-azocine-7-carboxylate
SMILESCCOC(=O)C1=C/N(Cc2ccccc2)CCC(OC)/C(CC)=C\1
InChIInChI=1S/C20H27NO3/c1-4-17-13-18(20(22)24-5-2)15-21(12-11-19(17)23-3)14-16-9-7-6-8-10-16/h6-10,13,15,19H,4-5,11-12,14H2,1-3H3/b17-13-,18-15+
InChIKeySJOPGPVLPCACJK-CIPKVAARSA-N
XLogP3.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (5Z,7E)-1-benzyl-5-ethyl-4-methoxy-3,4-dihydro-2H-azocine-7-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z,7E)-1-benzyl-5-ethyl-4-methoxy-3,4-dihydro-2H-azocine-7-carboxylate?
The IUPAC name of ethyl (5Z,7E)-1-benzyl-5-ethyl-4-methoxy-3,4-dihydro-2H-azocine-7-carboxylate (CID 11738977) is ethyl (5Z,7E)-1-benzyl-5-ethyl-4-methoxy-3,4-dihydro-2H-azocine-7-carboxylate.
What is the SMILES notation for ethyl (5Z,7E)-1-benzyl-5-ethyl-4-methoxy-3,4-dihydro-2H-azocine-7-carboxylate?
The canonical SMILES for ethyl (5Z,7E)-1-benzyl-5-ethyl-4-methoxy-3,4-dihydro-2H-azocine-7-carboxylate is CCOC(=O)C1=C/N(Cc2ccccc2)CCC(OC)/C(CC)=C\1.
What is the InChIKey of ethyl (5Z,7E)-1-benzyl-5-ethyl-4-methoxy-3,4-dihydro-2H-azocine-7-carboxylate?
The InChIKey is SJOPGPVLPCACJK-CIPKVAARSA-N. The full InChI is InChI=1S/C20H27NO3/c1-4-17-13-18(20(22)24-5-2)15-21(12-11-19(17)23-3)14-16-9-7-6-8-10-16/h6-10,13,15,19H,4-5,11-12,14H2,1-3H3/b17-13-,18-15+.
What are the key properties of ethyl (5Z,7E)-1-benzyl-5-ethyl-4-methoxy-3,4-dihydro-2H-azocine-7-carboxylate?
ethyl (5Z,7E)-1-benzyl-5-ethyl-4-methoxy-3,4-dihydro-2H-azocine-7-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z,7E)-1-benzyl-5-ethyl-4-methoxy-3,4-dihydro-2H-azocine-7-carboxylate is sourced from PubChem (CID 11738977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).