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

C19H25NO3 — CID 11438448

IUPACethyl (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylate
SMILESCCOC(=O)C1=C/N(Cc2ccccc2)CCC(OC)/C(C)=C\1
InChIInChI=1S/C19H25NO3/c1-4-23-19(21)17-12-15(2)18(22-3)10-11-20(14-17)13-16-8-6-5-7-9-16/h5-9,12,14,18H,4,10-11,13H2,1-3H3/b15-12-,17-14+
InChIKeyZXQKZNBWOAOOFV-JMKVMCQXSA-N
MW315.41 g/mol
LogP3.30
Rot. Bonds5

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

ethyl (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylate (PubChem CID 11438448) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is ethyl (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylate.

Molecular Properties

Compound Nameethyl (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylate
PubChem CID11438448
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nameethyl (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylate
SMILESCCOC(=O)C1=C/N(Cc2ccccc2)CCC(OC)/C(C)=C\1
InChIInChI=1S/C19H25NO3/c1-4-23-19(21)17-12-15(2)18(22-3)10-11-20(14-17)13-16-8-6-5-7-9-16/h5-9,12,14,18H,4,10-11,13H2,1-3H3/b15-12-,17-14+
InChIKeyZXQKZNBWOAOOFV-JMKVMCQXSA-N
XLogP3.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylate?
The IUPAC name of ethyl (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylate (CID 11438448) is ethyl (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylate.
What is the SMILES notation for ethyl (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylate?
The canonical SMILES for ethyl (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylate is CCOC(=O)C1=C/N(Cc2ccccc2)CCC(OC)/C(C)=C\1.
What is the InChIKey of ethyl (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylate?
The InChIKey is ZXQKZNBWOAOOFV-JMKVMCQXSA-N. The full InChI is InChI=1S/C19H25NO3/c1-4-23-19(21)17-12-15(2)18(22-3)10-11-20(14-17)13-16-8-6-5-7-9-16/h5-9,12,14,18H,4,10-11,13H2,1-3H3/b15-12-,17-14+.
What are the key properties of ethyl (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylate?
ethyl (5Z,7E)-1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 3.30, 5 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-4-methoxy-5-methyl-3,4-dihydro-2H-azocine-7-carboxylate is sourced from PubChem (CID 11438448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).