2-[1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]pyrrolidin-3-yl]acetic acid;hydrochloride

C24H31ClN2O3 — CID 24845347

IUPAC2-[1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]pyrrolidin-3-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)CC1CCN(CCOCCN2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C24H30N2O3.ClH/c27-24(28)17-19-11-12-25(18-19)13-15-29-16-14-26-22-7-3-1-5-20(22)9-10-21-6-2-4-8-23(21)26;/h1-8,19H,9-18H2,(H,27,28);1H
InChIKeyLZXDBUAPVQHYPD-UHFFFAOYSA-N
MW430.98 g/mol
LogP4.16
Rot. Bonds8

About 2-[1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]pyrrolidin-3-yl]acetic acid;hydrochloride

2-[1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]pyrrolidin-3-yl]acetic acid;hydrochloride (PubChem CID 24845347) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is 2-[1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]pyrrolidin-3-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]pyrrolidin-3-yl]acetic acid;hydrochloride
PubChem CID24845347
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC Name2-[1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]pyrrolidin-3-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)CC1CCN(CCOCCN2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C24H30N2O3.ClH/c27-24(28)17-19-11-12-25(18-19)13-15-29-16-14-26-22-7-3-1-5-20(22)9-10-21-6-2-4-8-23(21)26;/h1-8,19H,9-18H2,(H,27,28);1H
InChIKeyLZXDBUAPVQHYPD-UHFFFAOYSA-N
XLogP4.16
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.16
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 2-[1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]pyrrolidin-3-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]pyrrolidin-3-yl]acetic acid;hydrochloride (CID 24845347) is 2-[1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]pyrrolidin-3-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]pyrrolidin-3-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]pyrrolidin-3-yl]acetic acid;hydrochloride is Cl.O=C(O)CC1CCN(CCOCCN2c3ccccc3CCc3ccccc32)C1.
What is the InChIKey of 2-[1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]pyrrolidin-3-yl]acetic acid;hydrochloride?
The InChIKey is LZXDBUAPVQHYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3.ClH/c27-24(28)17-19-11-12-25(18-19)13-15-29-16-14-26-22-7-3-1-5-20(22)9-10-21-6-2-4-8-23(21)26;/h1-8,19H,9-18H2,(H,27,28);1H.
What are the key properties of 2-[1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]pyrrolidin-3-yl]acetic acid;hydrochloride?
2-[1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]pyrrolidin-3-yl]acetic acid;hydrochloride has a molecular weight of 430.98 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]pyrrolidin-3-yl]acetic acid;hydrochloride is sourced from PubChem (CID 24845347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).