4-(6-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid

C22H35NO3 — CID 130293506

IUPAC4-(6-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid
SMILESCCCCCCCCOc1cccc2c1CCN(CCCC(=O)O)CC2
InChIInChI=1S/C22H35NO3/c1-2-3-4-5-6-7-18-26-21-11-8-10-19-13-16-23(17-14-20(19)21)15-9-12-22(24)25/h8,10-11H,2-7,9,12-18H2,1H3,(H,24,25)
InChIKeyZCWJKXURMYQDAC-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.69
Rot. Bonds12

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

4-(6-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid (PubChem CID 130293506) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 4-(6-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid
PubChem CID130293506
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name4-(6-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid
SMILESCCCCCCCCOc1cccc2c1CCN(CCCC(=O)O)CC2
InChIInChI=1S/C22H35NO3/c1-2-3-4-5-6-7-18-26-21-11-8-10-19-13-16-23(17-14-20(19)21)15-9-12-22(24)25/h8,10-11H,2-7,9,12-18H2,1H3,(H,24,25)
InChIKeyZCWJKXURMYQDAC-UHFFFAOYSA-N
XLogP4.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid?
The IUPAC name of 4-(6-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid (CID 130293506) is 4-(6-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid.
What is the SMILES notation for 4-(6-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid?
The canonical SMILES for 4-(6-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid is CCCCCCCCOc1cccc2c1CCN(CCCC(=O)O)CC2.
What is the InChIKey of 4-(6-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid?
The InChIKey is ZCWJKXURMYQDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-18-26-21-11-8-10-19-13-16-23(17-14-20(19)21)15-9-12-22(24)25/h8,10-11H,2-7,9,12-18H2,1H3,(H,24,25).
What are the key properties of 4-(6-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid?
4-(6-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid has a molecular weight of 361.53 g/mol, XLogP of 4.69, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid is sourced from PubChem (CID 130293506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).