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

C24H30N2O2 — CID 67767181

IUPACethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCN2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C24H30N2O2/c1-2-28-24(27)21-10-7-15-25(18-21)16-17-26-22-11-5-3-8-19(22)13-14-20-9-4-6-12-23(20)26/h3-6,8-9,11-12,21H,2,7,10,13-18H2,1H3
InChIKeyVDTWWFDTKSNTJY-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.20
Rot. Bonds5

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

ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate (PubChem CID 67767181) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate
PubChem CID67767181
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Nameethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCN2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C24H30N2O2/c1-2-28-24(27)21-10-7-15-25(18-21)16-17-26-22-11-5-3-8-19(22)13-14-20-9-4-6-12-23(20)26/h3-6,8-9,11-12,21H,2,7,10,13-18H2,1H3
InChIKeyVDTWWFDTKSNTJY-UHFFFAOYSA-N
XLogP4.20
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate
CID 10928578
ethyl (3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylate
CID 70203449
1-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-3-yl]ethanone;hydrochloride
CID 159118932
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 6603291
ethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate
CID 57216725
ethyl (3R)-1-(2-fluoroethyl)piperidine-3-carboxylate
CID 81361898
ethyl 1-(5,5-diphenylpent-4-enyl)piperidine-3-carboxylate
CID 54436757
ethyl (3S)-1-hexylpiperidine-3-carboxylate
CID 81337885
ethyl 1-[2-[(2-phenylcyclohexylidene)amino]oxyethyl]piperidine-3-carboxylate
CID 173328439
ethyl 1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylate
CID 6459024

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate (CID 67767181) is ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CCN2c3ccccc3CCc3ccccc32)C1.
What is the InChIKey of ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate?
The InChIKey is VDTWWFDTKSNTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-2-28-24(27)21-10-7-15-25(18-21)16-17-26-22-11-5-3-8-19(22)13-14-20-9-4-6-12-23(20)26/h3-6,8-9,11-12,21H,2,7,10,13-18H2,1H3.
What are the key properties of ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate?
ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate has a molecular weight of 378.52 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 67767181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).