dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate

C17H19NO5 — CID 134915640

IUPACdimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate
SMILESCCOC1=C(C(=O)OC)C(C(=O)OC)=Cc2ccccc2N1C
InChIInChI=1S/C17H19NO5/c1-5-23-15-14(17(20)22-4)12(16(19)21-3)10-11-8-6-7-9-13(11)18(15)2/h6-10H,5H2,1-4H3
InChIKeyOKHVXZGEIYNLSL-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.11
Rot. Bonds4

About dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate

dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate (PubChem CID 134915640) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate
PubChem CID134915640
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namedimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate
SMILESCCOC1=C(C(=O)OC)C(C(=O)OC)=Cc2ccccc2N1C
InChIInChI=1S/C17H19NO5/c1-5-23-15-14(17(20)22-4)12(16(19)21-3)10-11-8-6-7-9-13(11)18(15)2/h6-10H,5H2,1-4H3
InChIKeyOKHVXZGEIYNLSL-UHFFFAOYSA-N
XLogP2.11
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate 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 5-ethoxybenzo[b][1]benzazepine-11-carboxylate
CID 67081546
dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate
CID 13143653
methyl 1-naphthalen-1-yl-2H-quinoline-3-carboxylate
CID 102442420
methyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 126379979
methyl 3-ethoxybenzoate
CID 3267781
dimethyl (2E,4E)-1,5-dimethyl-6,7-dihydro-1-benzazonine-3,4-dicarboxylate
CID 14642195
methyl 10-methyl-1H-acridine-9-carboxylate
CID 22476889
methyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 84628331
methyl 2-chloro-3-ethoxybenzoate
CID 153384236
methyl 2-ethoxy-3-methoxybenzoate
CID 45094190
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane;methyl benzoate
CID 146469280
methyl 3-ethoxy-2-methoxybenzoate
CID 82161720

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate (CID 134915640) is dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate is CCOC1=C(C(=O)OC)C(C(=O)OC)=Cc2ccccc2N1C.
What is the InChIKey of dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate?
The InChIKey is OKHVXZGEIYNLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-5-23-15-14(17(20)22-4)12(16(19)21-3)10-11-8-6-7-9-13(11)18(15)2/h6-10H,5H2,1-4H3.
What are the key properties of dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate?
dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate is sourced from PubChem (CID 134915640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).