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

C17H21NO3 — CID 11449074

IUPACmethyl 1-ethyl-7-propoxy-3H-2-benzazepine-4-carboxylate
SMILESCCCOc1ccc2c(c1)C=C(C(=O)OC)CN=C2CC
InChIInChI=1S/C17H21NO3/c1-4-8-21-14-6-7-15-12(10-14)9-13(17(19)20-3)11-18-16(15)5-2/h6-7,9-10H,4-5,8,11H2,1-3H3
InChIKeyMEINPULZSUIUEM-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.24
Rot. Bonds5

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

methyl 1-ethyl-7-propoxy-3H-2-benzazepine-4-carboxylate (PubChem CID 11449074) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 1-ethyl-7-propoxy-3H-2-benzazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-7-propoxy-3H-2-benzazepine-4-carboxylate
PubChem CID11449074
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 1-ethyl-7-propoxy-3H-2-benzazepine-4-carboxylate
SMILESCCCOc1ccc2c(c1)C=C(C(=O)OC)CN=C2CC
InChIInChI=1S/C17H21NO3/c1-4-8-21-14-6-7-15-12(10-14)9-13(17(19)20-3)11-18-16(15)5-2/h6-7,9-10H,4-5,8,11H2,1-3H3
InChIKeyMEINPULZSUIUEM-UHFFFAOYSA-N
XLogP3.24
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-ethyl-1-(methylnitroso)-6-(3-phenylpropoxy)-1H-indene-2-carboxylate
CID 11632586
ethyl 2-(9-methoxy-2,7-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl)acetate
CID 122588596
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
ethyl 7-methoxy-1-methyl-3H-2-benzazepine-4-carboxylate
CID 11459601
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
2-ethoxycarbonyl-N,3-dimethyl-6-(3-phenylpropoxy)inden-1-imine oxide
CID 11545359
2-ethoxycarbonyl-6-methoxy-N-(3-methylbut-2-enyl)-3-phenylinden-1-imine oxide
CID 11632538
2-(7-Methoxy-1-phenyl-3,4-dihydroisoquinolin-3-yl)ethyl acetate
CID 20500930

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-7-propoxy-3H-2-benzazepine-4-carboxylate?
The IUPAC name of methyl 1-ethyl-7-propoxy-3H-2-benzazepine-4-carboxylate (CID 11449074) is methyl 1-ethyl-7-propoxy-3H-2-benzazepine-4-carboxylate.
What is the SMILES notation for methyl 1-ethyl-7-propoxy-3H-2-benzazepine-4-carboxylate?
The canonical SMILES for methyl 1-ethyl-7-propoxy-3H-2-benzazepine-4-carboxylate is CCCOc1ccc2c(c1)C=C(C(=O)OC)CN=C2CC.
What is the InChIKey of methyl 1-ethyl-7-propoxy-3H-2-benzazepine-4-carboxylate?
The InChIKey is MEINPULZSUIUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-8-21-14-6-7-15-12(10-14)9-13(17(19)20-3)11-18-16(15)5-2/h6-7,9-10H,4-5,8,11H2,1-3H3.
What are the key properties of methyl 1-ethyl-7-propoxy-3H-2-benzazepine-4-carboxylate?
methyl 1-ethyl-7-propoxy-3H-2-benzazepine-4-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-7-propoxy-3H-2-benzazepine-4-carboxylate is sourced from PubChem (CID 11449074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).