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

C22H33NO4 — CID 130293490

IUPAC4-[6-[3-(oxan-4-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
SMILESO=C(O)CCCN1CCc2cccc(OCCCC3CCOCC3)c2CC1
InChIInChI=1S/C22H33NO4/c24-22(25)7-2-12-23-13-8-19-5-1-6-21(20(19)9-14-23)27-15-3-4-18-10-16-26-17-11-18/h1,5-6,18H,2-4,7-17H2,(H,24,25)
InChIKeyRNKWSERYNRJVPC-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.54
Rot. Bonds9

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

4-[6-[3-(oxan-4-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid (PubChem CID 130293490) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is 4-[6-[3-(oxan-4-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-[3-(oxan-4-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
PubChem CID130293490
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name4-[6-[3-(oxan-4-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
SMILESO=C(O)CCCN1CCc2cccc(OCCCC3CCOCC3)c2CC1
InChIInChI=1S/C22H33NO4/c24-22(25)7-2-12-23-13-8-19-5-1-6-21(20(19)9-14-23)27-15-3-4-18-10-16-26-17-11-18/h1,5-6,18H,2-4,7-17H2,(H,24,25)
InChIKeyRNKWSERYNRJVPC-UHFFFAOYSA-N
XLogP3.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(oxan-4-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The IUPAC name of 4-[6-[3-(oxan-4-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid (CID 130293490) is 4-[6-[3-(oxan-4-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid.
What is the SMILES notation for 4-[6-[3-(oxan-4-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The canonical SMILES for 4-[6-[3-(oxan-4-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid is O=C(O)CCCN1CCc2cccc(OCCCC3CCOCC3)c2CC1.
What is the InChIKey of 4-[6-[3-(oxan-4-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The InChIKey is RNKWSERYNRJVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4/c24-22(25)7-2-12-23-13-8-19-5-1-6-21(20(19)9-14-23)27-15-3-4-18-10-16-26-17-11-18/h1,5-6,18H,2-4,7-17H2,(H,24,25).
What are the key properties of 4-[6-[3-(oxan-4-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
4-[6-[3-(oxan-4-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid has a molecular weight of 375.51 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(oxan-4-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid is sourced from PubChem (CID 130293490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).