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

C15H21NO2 — CID 63152972

IUPACethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
SMILESCCOC(=O)CCN1CCCc2ccccc2C1
InChIInChI=1S/C15H21NO2/c1-2-18-15(17)9-11-16-10-5-8-13-6-3-4-7-14(13)12-16/h3-4,6-7H,2,5,8-12H2,1H3
InChIKeyDBFRHQIOIISNLX-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.39
Rot. Bonds4

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

ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate (PubChem CID 63152972) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
PubChem CID63152972
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
SMILESCCOC(=O)CCN1CCCc2ccccc2C1
InChIInChI=1S/C15H21NO2/c1-2-18-15(17)9-11-16-10-5-8-13-6-3-4-7-14(13)12-16/h3-4,6-7H,2,5,8-12H2,1H3
InChIKeyDBFRHQIOIISNLX-UHFFFAOYSA-N
XLogP2.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-oxo-5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanoate
CID 103484454
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanoate
CID 63153236
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pentanehydrazide
CID 55213456
3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanethioamide
CID 63152920
methyl 2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetate
CID 63152884
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate
CID 3049465
3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 583481
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetohydrazide
CID 63573779
2-amino-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanamide
CID 55165611
2-amino-2-methyl-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanamide
CID 63152637

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate?
The IUPAC name of ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate (CID 63152972) is ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate?
The canonical SMILES for ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate is CCOC(=O)CCN1CCCc2ccccc2C1.
What is the InChIKey of ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate?
The InChIKey is DBFRHQIOIISNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-18-15(17)9-11-16-10-5-8-13-6-3-4-7-14(13)12-16/h3-4,6-7H,2,5,8-12H2,1H3.
What are the key properties of ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate?
ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate has a molecular weight of 247.34 g/mol, XLogP of 2.39, 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)propanoate is sourced from PubChem (CID 63152972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).