1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone

C21H25NO3 — CID 111107421

IUPAC1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OCC(O)CN2CCCc3ccccc3C2)c1
InChIInChI=1S/C21H25NO3/c1-16(23)18-8-4-10-21(12-18)25-15-20(24)14-22-11-5-9-17-6-2-3-7-19(17)13-22/h2-4,6-8,10,12,20,24H,5,9,11,13-15H2,1H3
InChIKeyDJWXPGICNHJMDU-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.08
Rot. Bonds6

About 1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone

1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone (PubChem CID 111107421) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone
PubChem CID111107421
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OCC(O)CN2CCCc3ccccc3C2)c1
InChIInChI=1S/C21H25NO3/c1-16(23)18-8-4-10-21(12-18)25-15-20(24)14-22-11-5-9-17-6-2-3-7-19(17)13-22/h2-4,6-8,10,12,20,24H,5,9,11,13-15H2,1H3
InChIKeyDJWXPGICNHJMDU-UHFFFAOYSA-N
XLogP3.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[2-hydroxy-3-(4-propyl-1,4-diazepan-1-yl)propoxy]phenyl]ethanone
CID 111120281
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
1-[4-[4-[3-(3-acetylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenyl]ethanone
CID 55346104
1-[3-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 11314650
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 31061773
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol
CID 59563455
1-[3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 10738043
1-ethoxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol
CID 63933575
1-[3-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propoxy]phenyl]ethanone
CID 55361764
N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide
CID 25292513
1-[3-[3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 4282416

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone?
The IUPAC name of 1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone (CID 111107421) is 1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone is CC(=O)c1cccc(OCC(O)CN2CCCc3ccccc3C2)c1.
What is the InChIKey of 1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone?
The InChIKey is DJWXPGICNHJMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-16(23)18-8-4-10-21(12-18)25-15-20(24)14-22-11-5-9-17-6-2-3-7-19(17)13-22/h2-4,6-8,10,12,20,24H,5,9,11,13-15H2,1H3.
What are the key properties of 1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone?
1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone has a molecular weight of 339.44 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-hydroxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propoxy]phenyl]ethanone is sourced from PubChem (CID 111107421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).