ethyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate

C16H19NO3 — CID 11311841

IUPACethyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cc(OC)ccc2C(CC)=NC1
InChIInChI=1S/C16H19NO3/c1-4-15-14-7-6-13(19-3)9-11(14)8-12(10-17-15)16(18)20-5-2/h6-9H,4-5,10H2,1-3H3
InChIKeyYQYYWHNPDJBDLU-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.85
Rot. Bonds4

About ethyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate

ethyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate (PubChem CID 11311841) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate
PubChem CID11311841
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cc(OC)ccc2C(CC)=NC1
InChIInChI=1S/C16H19NO3/c1-4-15-14-7-6-13(19-3)9-11(14)8-12(10-17-15)16(18)20-5-2/h6-9H,4-5,10H2,1-3H3
InChIKeyYQYYWHNPDJBDLU-UHFFFAOYSA-N
XLogP2.85
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1E)-6-methoxy-1-[methyl(oxido)imino]-3-phenyl-1H-indene-2-carboxylate
CID 11530143
ethyl (1E)-1-[ethyl(oxido)imino]-6-methoxy-3-phenyl-1H-indene-2-carboxylate
CID 11624482
ethyl 2-(9-methoxy-2,7-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl)acetate
CID 122588596
1-(5-fluoro-4-methoxy-2-methylphenyl)-N-[(1S)-1-methoxyethyl]propan-1-imine
CID 163725874
3-Aza-2-ethyl-5-methoxycarbonyl-9,10,11-trimethoxybicyclo(5.4.0)undeca-1(7),2,5,8,10-pentaene
CID 5246288
3-Aza-2-ethyl-5-methoxycarbonyl-9,10-methylenedioxybicyclo(5.4.0)undeca-1(7),2,5,8,10-pentaene
CID 5246290
ethyl 5-ethyl-7H-[1,3]dioxolo[4,5-h][2]benzazepine-8-carboxylate
CID 11266176
methyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate
CID 11448310
methyl 1-ethyl-7-propoxy-3H-2-benzazepine-4-carboxylate
CID 11449074
ethyl 7-methoxy-1-methyl-3H-2-benzazepine-4-carboxylate
CID 11459601
3-((4-Methoxybenzylidene)amino)propyl acrylate
CID 129883305
ethyl 1-methyl-7-propoxy-3H-2-benzazepine-4-carboxylate
CID 134997320

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate?
The IUPAC name of ethyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate (CID 11311841) is ethyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate is CCOC(=O)C1=Cc2cc(OC)ccc2C(CC)=NC1.
What is the InChIKey of ethyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate?
The InChIKey is YQYYWHNPDJBDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-4-15-14-7-6-13(19-3)9-11(14)8-12(10-17-15)16(18)20-5-2/h6-9H,4-5,10H2,1-3H3.
What are the key properties of ethyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate?
ethyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate is sourced from PubChem (CID 11311841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).