ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanoate

C16H23NO2 — CID 63153236

IUPACethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanoate
SMILESCCOC(=O)CC(C)N1CCCc2ccccc2C1
InChIInChI=1S/C16H23NO2/c1-3-19-16(18)11-13(2)17-10-6-9-14-7-4-5-8-15(14)12-17/h4-5,7-8,13H,3,6,9-12H2,1-2H3
InChIKeyQLIIFTQONDDFTH-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.78
Rot. Bonds4

About ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanoate

ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanoate (PubChem CID 63153236) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanoate
PubChem CID63153236
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nameethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanoate
SMILESCCOC(=O)CC(C)N1CCCc2ccccc2C1
InChIInChI=1S/C16H23NO2/c1-3-19-16(18)11-13(2)17-10-6-9-14-7-4-5-8-15(14)12-17/h4-5,7-8,13H,3,6,9-12H2,1-2H3
InChIKeyQLIIFTQONDDFTH-UHFFFAOYSA-N
XLogP2.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide
CID 63573604
ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63152972
ethyl 4-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate
CID 103484454
ethyl 2-(1,3-dihydroisoindol-2-yl)propanoate
CID 62206095
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanethioamide
CID 63153096
N'-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanimidamide
CID 55166764
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine
CID 16641863
methyl 2-(propan-2-ylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63153254
ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162829
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 40804528
ethyl 3-(2-methoxyphenyl)-3-pyrrolidin-1-ylpropanoate
CID 64527619

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanoate?
The IUPAC name of ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanoate (CID 63153236) is ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanoate.
What is the SMILES notation for ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanoate?
The canonical SMILES for ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanoate is CCOC(=O)CC(C)N1CCCc2ccccc2C1.
What is the InChIKey of ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanoate?
The InChIKey is QLIIFTQONDDFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-19-16(18)11-13(2)17-10-6-9-14-7-4-5-8-15(14)12-17/h4-5,7-8,13H,3,6,9-12H2,1-2H3.
What are the key properties of ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanoate?
ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanoate has a molecular weight of 261.37 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanoate is sourced from PubChem (CID 63153236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).