(3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride

C24H29ClN2O3 — CID 24842599

IUPAC(3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3C=Cc3ccccc32)C1
InChIInChI=1S/C24H28N2O3.ClH/c27-24(28)21-8-5-13-25(18-21)14-16-29-17-15-26-22-9-3-1-6-19(22)11-12-20-7-2-4-10-23(20)26;/h1-4,6-7,9-12,21H,5,8,13-18H2,(H,27,28);1H/t21-;/m1./s1
InChIKeyVARJJOPLQIUUQO-ZMBIFBSDSA-N
MW428.96 g/mol
LogP4.54
Rot. Bonds7

About (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 24842599) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID24842599
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name(3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3C=Cc3ccccc32)C1
InChIInChI=1S/C24H28N2O3.ClH/c27-24(28)21-8-5-13-25(18-21)14-16-29-17-15-26-22-9-3-1-6-19(22)11-12-20-7-2-4-10-23(20)26;/h1-4,6-7,9-12,21H,5,8,13-18H2,(H,27,28);1H/t21-;/m1./s1
InChIKeyVARJJOPLQIUUQO-ZMBIFBSDSA-N
XLogP4.54
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 1-[3-(2-methylanilino)-3-oxopropyl]piperidine-3-carboxylate;hydrochloride
CID 2902741
(R)-N-(2-(2-(10,11-Dihydro-5H-dibenz[b,f]azepin-5-yl)ethoxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 9867394
(3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid
CID 11036614
(3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 24842596
(R)-N-(2-(2-(3,7-Dichloro-10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)ethoxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 24842602
(R)-N-(2-((3-(10,11-Dihydro-5H-dibenz[b,f]azepin-5-yl)-1-propyl)oxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 24842604
(3R)-1-[2-[2-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 24842605
(r)-n-(2-(2-(Diphenylamino)ethoxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 24842616
N-(2-(2-(10,11-Dihydro-5H-dibenz[b,f]azepin-5-yl)ethoxy)ethyl)-3-pyrrolidineacetic acid hydrochloride
CID 24845347
(3R)-1-[2-[2-(2-fluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45260583
N-(2-(2-(10,11-Dihydro-5H-dibenz[b,f]azepin-5-yl)ethoxy)ethyl)-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid hydrochloride
CID 45260614
(r)-n-(6-(Diphenylamino)-1-hexyl)-3-piperidinecarboxylic acid hydrochloride
CID 45261987

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 24842599) is (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3C=Cc3ccccc32)C1.
What is the InChIKey of (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is VARJJOPLQIUUQO-ZMBIFBSDSA-N. The full InChI is InChI=1S/C24H28N2O3.ClH/c27-24(28)21-8-5-13-25(18-21)14-16-29-17-15-26-22-9-3-1-6-19(22)11-12-20-7-2-4-10-23(20)26;/h1-4,6-7,9-12,21H,5,8,13-18H2,(H,27,28);1H/t21-;/m1./s1.
What are the key properties of (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 428.96 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 24842599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).