4-[6-(2-phenoxyethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid

C22H27NO4 — CID 137442291

IUPAC4-[6-(2-phenoxyethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
SMILESO=C(O)CCCN1CCc2cccc(OCCOc3ccccc3)c2CC1
InChIInChI=1S/C22H27NO4/c24-22(25)10-5-13-23-14-11-18-6-4-9-21(20(18)12-15-23)27-17-16-26-19-7-2-1-3-8-19/h1-4,6-9H,5,10-17H2,(H,24,25)
InChIKeyRJJLTCDFKUWDNA-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.41
Rot. Bonds9

About 4-[6-(2-phenoxyethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid

4-[6-(2-phenoxyethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid (PubChem CID 137442291) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 4-[6-(2-phenoxyethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-(2-phenoxyethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
PubChem CID137442291
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name4-[6-(2-phenoxyethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
SMILESO=C(O)CCCN1CCc2cccc(OCCOc3ccccc3)c2CC1
InChIInChI=1S/C22H27NO4/c24-22(25)10-5-13-23-14-11-18-6-4-9-21(20(18)12-15-23)27-17-16-26-19-7-2-1-3-8-19/h1-4,6-9H,5,10-17H2,(H,24,25)
InChIKeyRJJLTCDFKUWDNA-UHFFFAOYSA-N
XLogP3.41
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(6-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid
CID 130293506
4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid
CID 135389950
4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
CID 135389932
4-[6-[[(1R,2S)-2-phenylcyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
CID 135389933
4-[4-(2-phenoxyethyl)piperazin-1-yl]butanoic acid
CID 119134542
2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 82581674
2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid
CID 84686583
3-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanoic acid
CID 135389960
2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-3,4-dihydro-1H-isoquinoline
CID 141020951
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603
9-phenoxynonanoic acid
CID 15887638
4-(4-phenoxypiperidin-1-yl)butanoic acid
CID 119134907

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-phenoxyethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The IUPAC name of 4-[6-(2-phenoxyethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid (CID 137442291) is 4-[6-(2-phenoxyethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid.
What is the SMILES notation for 4-[6-(2-phenoxyethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The canonical SMILES for 4-[6-(2-phenoxyethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid is O=C(O)CCCN1CCc2cccc(OCCOc3ccccc3)c2CC1.
What is the InChIKey of 4-[6-(2-phenoxyethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The InChIKey is RJJLTCDFKUWDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c24-22(25)10-5-13-23-14-11-18-6-4-9-21(20(18)12-15-23)27-17-16-26-19-7-2-1-3-8-19/h1-4,6-9H,5,10-17H2,(H,24,25).
What are the key properties of 4-[6-(2-phenoxyethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
4-[6-(2-phenoxyethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid has a molecular weight of 369.46 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-phenoxyethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid is sourced from PubChem (CID 137442291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).