methyl (4E)-3-ethyl-6-phenyl-2,6-dihydro-1H-3-benzazocine-5-carboxylate

C21H23NO2 — CID 102513675

IUPACmethyl (4E)-3-ethyl-6-phenyl-2,6-dihydro-1H-3-benzazocine-5-carboxylate
SMILESCCN1/C=C(/C(=O)OC)C(c2ccccc2)c2ccccc2CC1
InChIInChI=1S/C21H23NO2/c1-3-22-14-13-16-9-7-8-12-18(16)20(17-10-5-4-6-11-17)19(15-22)21(23)24-2/h4-12,15,20H,3,13-14H2,1-2H3/b19-15+
InChIKeyVDFSCWLNVNGAHB-XDJHFCHBSA-N
MW321.42 g/mol
LogP3.75
Rot. Bonds3

About methyl (4E)-3-ethyl-6-phenyl-2,6-dihydro-1H-3-benzazocine-5-carboxylate

methyl (4E)-3-ethyl-6-phenyl-2,6-dihydro-1H-3-benzazocine-5-carboxylate (PubChem CID 102513675) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl (4E)-3-ethyl-6-phenyl-2,6-dihydro-1H-3-benzazocine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-3-ethyl-6-phenyl-2,6-dihydro-1H-3-benzazocine-5-carboxylate
PubChem CID102513675
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Namemethyl (4E)-3-ethyl-6-phenyl-2,6-dihydro-1H-3-benzazocine-5-carboxylate
SMILESCCN1/C=C(/C(=O)OC)C(c2ccccc2)c2ccccc2CC1
InChIInChI=1S/C21H23NO2/c1-3-22-14-13-16-9-7-8-12-18(16)20(17-10-5-4-6-11-17)19(15-22)21(23)24-2/h4-12,15,20H,3,13-14H2,1-2H3/b19-15+
InChIKeyVDFSCWLNVNGAHB-XDJHFCHBSA-N
XLogP3.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (4E)-3-ethyl-6-phenyl-2,6-dihydro-1H-3-benzazocine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 11186826
3-methyl-5-phenyl-2,5-dihydro-1H-3-benzazepin-4-one
CID 122217133
methyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate
CID 122375017
ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59536356
methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate
CID 97027147
dimethyl 1-[(4-chlorophenyl)methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 175446612
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide
CID 46829598
4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-propylbutanamide
CID 129384270
2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173135351
dimethyl 1-[[(2S)-oxolan-2-yl]methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1073389
prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67145723

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-3-ethyl-6-phenyl-2,6-dihydro-1H-3-benzazocine-5-carboxylate?
The IUPAC name of methyl (4E)-3-ethyl-6-phenyl-2,6-dihydro-1H-3-benzazocine-5-carboxylate (CID 102513675) is methyl (4E)-3-ethyl-6-phenyl-2,6-dihydro-1H-3-benzazocine-5-carboxylate.
What is the SMILES notation for methyl (4E)-3-ethyl-6-phenyl-2,6-dihydro-1H-3-benzazocine-5-carboxylate?
The canonical SMILES for methyl (4E)-3-ethyl-6-phenyl-2,6-dihydro-1H-3-benzazocine-5-carboxylate is CCN1/C=C(/C(=O)OC)C(c2ccccc2)c2ccccc2CC1.
What is the InChIKey of methyl (4E)-3-ethyl-6-phenyl-2,6-dihydro-1H-3-benzazocine-5-carboxylate?
The InChIKey is VDFSCWLNVNGAHB-XDJHFCHBSA-N. The full InChI is InChI=1S/C21H23NO2/c1-3-22-14-13-16-9-7-8-12-18(16)20(17-10-5-4-6-11-17)19(15-22)21(23)24-2/h4-12,15,20H,3,13-14H2,1-2H3/b19-15+.
What are the key properties of methyl (4E)-3-ethyl-6-phenyl-2,6-dihydro-1H-3-benzazocine-5-carboxylate?
methyl (4E)-3-ethyl-6-phenyl-2,6-dihydro-1H-3-benzazocine-5-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-3-ethyl-6-phenyl-2,6-dihydro-1H-3-benzazocine-5-carboxylate is sourced from PubChem (CID 102513675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).