2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;hydrochloride

C23H30ClN3O — CID 22313116

IUPAC2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;hydrochloride
SMILESCl.OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C23H29N3O.ClH/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26;/h1-4,6-11,27H,5,12-19H2;1H
InChIKeySFJIJRHAHHTWJO-UHFFFAOYSA-N
MW399.97 g/mol
LogP3.73
Rot. Bonds6

About 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;hydrochloride

2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;hydrochloride (PubChem CID 22313116) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;hydrochloride
PubChem CID22313116
Molecular FormulaC23H30ClN3O
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC Name2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;hydrochloride
SMILESCl.OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C23H29N3O.ClH/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26;/h1-4,6-11,27H,5,12-19H2;1H
InChIKeySFJIJRHAHHTWJO-UHFFFAOYSA-N
XLogP3.73
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;hydrochloride?
The IUPAC name of 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;hydrochloride (CID 22313116) is 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;hydrochloride.
What is the SMILES notation for 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;hydrochloride?
The canonical SMILES for 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;hydrochloride is Cl.OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1.
What is the InChIKey of 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;hydrochloride?
The InChIKey is SFJIJRHAHHTWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O.ClH/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26;/h1-4,6-11,27H,5,12-19H2;1H.
What are the key properties of 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;hydrochloride?
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;hydrochloride has a molecular weight of 399.97 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 22313116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).