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

C15H17NO3 — CID 11459601

IUPACethyl 7-methoxy-1-methyl-3H-2-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cc(OC)ccc2C(C)=NC1
InChIInChI=1S/C15H17NO3/c1-4-19-15(17)12-7-11-8-13(18-3)5-6-14(11)10(2)16-9-12/h5-8H,4,9H2,1-3H3
InChIKeyHHNYLQJGQTWSCC-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.46
Rot. Bonds3

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

ethyl 7-methoxy-1-methyl-3H-2-benzazepine-4-carboxylate (PubChem CID 11459601) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is ethyl 7-methoxy-1-methyl-3H-2-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-1-methyl-3H-2-benzazepine-4-carboxylate
PubChem CID11459601
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Nameethyl 7-methoxy-1-methyl-3H-2-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cc(OC)ccc2C(C)=NC1
InChIInChI=1S/C15H17NO3/c1-4-19-15(17)12-7-11-8-13(18-3)5-6-14(11)10(2)16-9-12/h5-8H,4,9H2,1-3H3
InChIKeyHHNYLQJGQTWSCC-UHFFFAOYSA-N
XLogP2.46
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-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
ethyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate
CID 11311841
methyl 1-ethyl-7-methoxy-3H-2-benzazepine-4-carboxylate
CID 11448310
methyl 1-ethyl-7-propoxy-3H-2-benzazepine-4-carboxylate
CID 11449074
methyl (E)-3-[5-methoxy-2-[(E)-methoxyiminomethyl]phenyl]prop-2-enoate
CID 59052802
3-((4-Methoxybenzylidene)amino)propyl acrylate
CID 129883305
ethyl 1-methyl-7-propoxy-3H-2-benzazepine-4-carboxylate
CID 134997320
ethyl 1-ethyl-7,8-dimethoxy-3H-2-benzazepine-4-carboxylate
CID 134997476
methyl 7,8-dimethoxy-1-methyl-3H-2-benzazepine-4-carboxylate
CID 134997477

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methoxy-1-methyl-3H-2-benzazepine-4-carboxylate?
The IUPAC name of ethyl 7-methoxy-1-methyl-3H-2-benzazepine-4-carboxylate (CID 11459601) is ethyl 7-methoxy-1-methyl-3H-2-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-1-methyl-3H-2-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 7-methoxy-1-methyl-3H-2-benzazepine-4-carboxylate is CCOC(=O)C1=Cc2cc(OC)ccc2C(C)=NC1.
What is the InChIKey of ethyl 7-methoxy-1-methyl-3H-2-benzazepine-4-carboxylate?
The InChIKey is HHNYLQJGQTWSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-4-19-15(17)12-7-11-8-13(18-3)5-6-14(11)10(2)16-9-12/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 7-methoxy-1-methyl-3H-2-benzazepine-4-carboxylate?
ethyl 7-methoxy-1-methyl-3H-2-benzazepine-4-carboxylate has a molecular weight of 259.30 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-1-methyl-3H-2-benzazepine-4-carboxylate is sourced from PubChem (CID 11459601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).