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

C22H27NO3 — CID 135389936

IUPAC4-[6-(2-phenylethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
SMILESO=C(O)CCCN1CCc2cccc(OCCc3ccccc3)c2CC1
InChIInChI=1S/C22H27NO3/c24-22(25)10-5-14-23-15-11-19-8-4-9-21(20(19)12-16-23)26-17-13-18-6-2-1-3-7-18/h1-4,6-9H,5,10-17H2,(H,24,25)
InChIKeyDHLVSPLBZDOTQE-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.57
Rot. Bonds8

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

4-[6-(2-phenylethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid (PubChem CID 135389936) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 4-[6-(2-phenylethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-(2-phenylethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
PubChem CID135389936
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name4-[6-(2-phenylethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
SMILESO=C(O)CCCN1CCc2cccc(OCCc3ccccc3)c2CC1
InChIInChI=1S/C22H27NO3/c24-22(25)10-5-14-23-15-11-19-8-4-9-21(20(19)12-16-23)26-17-13-18-6-2-1-3-7-18/h1-4,6-9H,5,10-17H2,(H,24,25)
InChIKeyDHLVSPLBZDOTQE-UHFFFAOYSA-N
XLogP3.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-phenylethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The IUPAC name of 4-[6-(2-phenylethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid (CID 135389936) is 4-[6-(2-phenylethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid.
What is the SMILES notation for 4-[6-(2-phenylethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The canonical SMILES for 4-[6-(2-phenylethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid is O=C(O)CCCN1CCc2cccc(OCCc3ccccc3)c2CC1.
What is the InChIKey of 4-[6-(2-phenylethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The InChIKey is DHLVSPLBZDOTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c24-22(25)10-5-14-23-15-11-19-8-4-9-21(20(19)12-16-23)26-17-13-18-6-2-1-3-7-18/h1-4,6-9H,5,10-17H2,(H,24,25).
What are the key properties of 4-[6-(2-phenylethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
4-[6-(2-phenylethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid has a molecular weight of 353.46 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-phenylethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid is sourced from PubChem (CID 135389936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).