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

C17H21NO3 — CID 134997320

IUPACethyl 1-methyl-7-propoxy-3H-2-benzazepine-4-carboxylate
SMILESCCCOc1ccc2c(c1)C=C(C(=O)OCC)CN=C2C
InChIInChI=1S/C17H21NO3/c1-4-8-21-15-6-7-16-12(3)18-11-14(9-13(16)10-15)17(19)20-5-2/h6-7,9-10H,4-5,8,11H2,1-3H3
InChIKeyOVZBVVODCOHXCN-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.24
Rot. Bonds5

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

ethyl 1-methyl-7-propoxy-3H-2-benzazepine-4-carboxylate (PubChem CID 134997320) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 1-methyl-7-propoxy-3H-2-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-7-propoxy-3H-2-benzazepine-4-carboxylate
PubChem CID134997320
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 1-methyl-7-propoxy-3H-2-benzazepine-4-carboxylate
SMILESCCCOc1ccc2c(c1)C=C(C(=O)OCC)CN=C2C
InChIInChI=1S/C17H21NO3/c1-4-8-21-15-6-7-16-12(3)18-11-14(9-13(16)10-15)17(19)20-5-2/h6-7,9-10H,4-5,8,11H2,1-3H3
InChIKeyOVZBVVODCOHXCN-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 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
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
(E)-but-2-enedioic acid;6-butoxy-1-[(E)-2-phenylethenyl]-3,4-dihydroisoquinoline
CID 22158198
2-methyl-6-[4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]phenoxy]hexan-3-one
CID 58313394
2-(Benzylideneamino)-3-(4-ethoxy-2-methylphenyl)prop-2-enoic acid
CID 67687861

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-7-propoxy-3H-2-benzazepine-4-carboxylate?
The IUPAC name of ethyl 1-methyl-7-propoxy-3H-2-benzazepine-4-carboxylate (CID 134997320) is ethyl 1-methyl-7-propoxy-3H-2-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-7-propoxy-3H-2-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-7-propoxy-3H-2-benzazepine-4-carboxylate is CCCOc1ccc2c(c1)C=C(C(=O)OCC)CN=C2C.
What is the InChIKey of ethyl 1-methyl-7-propoxy-3H-2-benzazepine-4-carboxylate?
The InChIKey is OVZBVVODCOHXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-8-21-15-6-7-16-12(3)18-11-14(9-13(16)10-15)17(19)20-5-2/h6-7,9-10H,4-5,8,11H2,1-3H3.
What are the key properties of ethyl 1-methyl-7-propoxy-3H-2-benzazepine-4-carboxylate?
ethyl 1-methyl-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 ethyl 1-methyl-7-propoxy-3H-2-benzazepine-4-carboxylate is sourced from PubChem (CID 134997320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).