ethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C15H20N2O3 — CID 66982292

IUPACethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCCOC(=O)N1CCc2ccc(CC(N)=O)cc2CC1
InChIInChI=1S/C15H20N2O3/c1-2-20-15(19)17-7-5-12-4-3-11(10-14(16)18)9-13(12)6-8-17/h3-4,9H,2,5-8,10H2,1H3,(H2,16,18)
InChIKeyXULGCIXHCPZKHR-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.27
Rot. Bonds3

About ethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

ethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 66982292) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID66982292
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nameethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCCOC(=O)N1CCc2ccc(CC(N)=O)cc2CC1
InChIInChI=1S/C15H20N2O3/c1-2-20-15(19)17-7-5-12-4-3-11(10-14(16)18)9-13(12)6-8-17/h3-4,9H,2,5-8,10H2,1H3,(H2,16,18)
InChIKeyXULGCIXHCPZKHR-UHFFFAOYSA-N
XLogP1.27
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494890
ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494878
2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 25653
ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168897909
1-(7-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143342026
ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808962
ethyl 2-[6-(2-amino-2-oxoethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 175492620
ethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66982490
ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate
CID 110771148
ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799195
2-(2-methyl-1,3-dihydroisoindol-5-yl)acetamide
CID 141413886
ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)piperidine-1-carboxylate
CID 26945549

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of ethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 66982292) is ethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for ethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for ethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CCOC(=O)N1CCc2ccc(CC(N)=O)cc2CC1.
What is the InChIKey of ethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is XULGCIXHCPZKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-20-15(19)17-7-5-12-4-3-11(10-14(16)18)9-13(12)6-8-17/h3-4,9H,2,5-8,10H2,1H3,(H2,16,18).
What are the key properties of ethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
ethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-amino-2-oxoethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 66982292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).