ethyl 1-ethyl-7,8-dimethoxy-3H-2-benzazepine-4-carboxylate

C17H21NO4 — CID 134997476

IUPACethyl 1-ethyl-7,8-dimethoxy-3H-2-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cc(OC)c(OC)cc2C(CC)=NC1
InChIInChI=1S/C17H21NO4/c1-5-14-13-9-16(21-4)15(20-3)8-11(13)7-12(10-18-14)17(19)22-6-2/h7-9H,5-6,10H2,1-4H3
InChIKeySBVYQDRPAJPARW-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.86
Rot. Bonds5

About ethyl 1-ethyl-7,8-dimethoxy-3H-2-benzazepine-4-carboxylate

ethyl 1-ethyl-7,8-dimethoxy-3H-2-benzazepine-4-carboxylate (PubChem CID 134997476) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 1-ethyl-7,8-dimethoxy-3H-2-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-7,8-dimethoxy-3H-2-benzazepine-4-carboxylate
PubChem CID134997476
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl 1-ethyl-7,8-dimethoxy-3H-2-benzazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cc(OC)c(OC)cc2C(CC)=NC1
InChIInChI=1S/C17H21NO4/c1-5-14-13-9-16(21-4)15(20-3)8-11(13)7-12(10-18-14)17(19)22-6-2/h7-9H,5-6,10H2,1-4H3
InChIKeySBVYQDRPAJPARW-UHFFFAOYSA-N
XLogP2.86
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)butanoate
CID 13144297
Ethyl 2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)acetate
CID 302556
(4E)-4-[(3,4-Dimethoxyphenyl)methylidene]-2-(2-methylphenyl)-4,5-dihydro-1,3-oxazol-5-one
CID 6537537
3-(1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}ethylidene)-2,4(3H,5H)-furandione
CID 135421549
Methyl 3-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)propanoate
CID 12221892
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
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
ethyl 7-methoxy-1-methyl-3H-2-benzazepine-4-carboxylate
CID 11459601

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-7,8-dimethoxy-3H-2-benzazepine-4-carboxylate?
The IUPAC name of ethyl 1-ethyl-7,8-dimethoxy-3H-2-benzazepine-4-carboxylate (CID 134997476) is ethyl 1-ethyl-7,8-dimethoxy-3H-2-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-7,8-dimethoxy-3H-2-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 1-ethyl-7,8-dimethoxy-3H-2-benzazepine-4-carboxylate is CCOC(=O)C1=Cc2cc(OC)c(OC)cc2C(CC)=NC1.
What is the InChIKey of ethyl 1-ethyl-7,8-dimethoxy-3H-2-benzazepine-4-carboxylate?
The InChIKey is SBVYQDRPAJPARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-5-14-13-9-16(21-4)15(20-3)8-11(13)7-12(10-18-14)17(19)22-6-2/h7-9H,5-6,10H2,1-4H3.
What are the key properties of ethyl 1-ethyl-7,8-dimethoxy-3H-2-benzazepine-4-carboxylate?
ethyl 1-ethyl-7,8-dimethoxy-3H-2-benzazepine-4-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-7,8-dimethoxy-3H-2-benzazepine-4-carboxylate is sourced from PubChem (CID 134997476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).