3-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethylamino]butanoic acid

C22H28N2O3 — CID 71739594

IUPAC3-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethylamino]butanoic acid
SMILESCC(CC(=O)O)NCCOCCN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C22H28N2O3/c1-17(16-22(25)26)23-12-14-27-15-13-24-20-8-4-2-6-18(20)10-11-19-7-3-5-9-21(19)24/h2-9,17,23H,10-16H2,1H3,(H,25,26)
InChIKeyZOIPJVQREOAZBU-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.39
Rot. Bonds9

About 3-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethylamino]butanoic acid

3-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethylamino]butanoic acid (PubChem CID 71739594) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethylamino]butanoic acid
PubChem CID71739594
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name3-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethylamino]butanoic acid
SMILESCC(CC(=O)O)NCCOCCN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C22H28N2O3/c1-17(16-22(25)26)23-12-14-27-15-13-24-20-8-4-2-6-18(20)10-11-19-7-3-5-9-21(19)24/h2-9,17,23H,10-16H2,1H3,(H,25,26)
InChIKeyZOIPJVQREOAZBU-UHFFFAOYSA-N
XLogP3.39
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.39
H-Bond Donors ≤ 52
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 3-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethylamino]butanoic acid?
The IUPAC name of 3-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethylamino]butanoic acid (CID 71739594) is 3-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethylamino]butanoic acid.
What is the SMILES notation for 3-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethylamino]butanoic acid?
The canonical SMILES for 3-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethylamino]butanoic acid is CC(CC(=O)O)NCCOCCN1c2ccccc2CCc2ccccc21.
What is the InChIKey of 3-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethylamino]butanoic acid?
The InChIKey is ZOIPJVQREOAZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-17(16-22(25)26)23-12-14-27-15-13-24-20-8-4-2-6-18(20)10-11-19-7-3-5-9-21(19)24/h2-9,17,23H,10-16H2,1H3,(H,25,26).
What are the key properties of 3-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethylamino]butanoic acid?
3-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethylamino]butanoic acid has a molecular weight of 368.48 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethylamino]butanoic acid is sourced from PubChem (CID 71739594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).