ethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate

C26H33ClN2O3 — CID 10928578

IUPACethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCOCCN2c3ccccc3CCc3ccc(Cl)cc32)C1
InChIInChI=1S/C26H33ClN2O3/c1-2-32-26(30)22-7-5-13-28(19-22)14-16-31-17-15-29-24-8-4-3-6-20(24)9-10-21-11-12-23(27)18-25(21)29/h3-4,6,8,11-12,18,22H,2,5,7,9-10,13-17,19H2,1H3/t22-/m1/s1
InChIKeyLSYPYBAKNZLPPU-JOCHJYFZSA-N
MW457.01 g/mol
LogP4.87
Rot. Bonds8

About ethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate (PubChem CID 10928578) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate
PubChem CID10928578
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC Nameethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCOCCN2c3ccccc3CCc3ccc(Cl)cc32)C1
InChIInChI=1S/C26H33ClN2O3/c1-2-32-26(30)22-7-5-13-28(19-22)14-16-31-17-15-29-24-8-4-3-6-20(24)9-10-21-11-12-23(27)18-25(21)29/h3-4,6,8,11-12,18,22H,2,5,7,9-10,13-17,19H2,1H3/t22-/m1/s1
InChIKeyLSYPYBAKNZLPPU-JOCHJYFZSA-N
XLogP4.87
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.01
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate
CID 67767181
(3R)-1-[2-[2-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 24842602
ethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate
CID 27186879
ethyl 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylate
CID 70010404
1-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-3-yl]ethanone;hydrochloride
CID 159118932
ethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate
CID 70203449
ethyl 1-[2-[2-(2-benzylphenyl)ethoxy]ethyl]piperidine-3-carboxylate
CID 57031215
(3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride
CID 70299237
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 6603291
(3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 24842634

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate (CID 10928578) is ethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CCOCCN2c3ccccc3CCc3ccc(Cl)cc32)C1.
What is the InChIKey of ethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate?
The InChIKey is LSYPYBAKNZLPPU-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-2-32-26(30)22-7-5-13-28(19-22)14-16-31-17-15-29-24-8-4-3-6-20(24)9-10-21-11-12-23(27)18-25(21)29/h3-4,6,8,11-12,18,22H,2,5,7,9-10,13-17,19H2,1H3/t22-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate has a molecular weight of 457.01 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 10928578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).