ethyl 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylate

C26H33ClN2O2 — CID 70010404

IUPACethyl 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCC(C)N2c3ccccc3CCc3ccc(Cl)cc32)CC1
InChIInChI=1S/C26H33ClN2O2/c1-3-31-26(30)22-13-16-28(17-14-22)15-12-19(2)29-24-7-5-4-6-20(24)8-9-21-10-11-23(27)18-25(21)29/h4-7,10-11,18-19,22H,3,8-9,12-17H2,1-2H3
InChIKeyBRFFFSLNXZKAAS-UHFFFAOYSA-N
MW441.02 g/mol
LogP5.63
Rot. Bonds6

About ethyl 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylate

ethyl 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylate (PubChem CID 70010404) has the molecular formula C26H33ClN2O2 and a molecular weight of 441.02 g/mol. Its IUPAC name is ethyl 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylate
PubChem CID70010404
Molecular FormulaC26H33ClN2O2
Molecular Weight441.02 g/mol
Exact Mass440.22
IUPAC Nameethyl 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCC(C)N2c3ccccc3CCc3ccc(Cl)cc32)CC1
InChIInChI=1S/C26H33ClN2O2/c1-3-31-26(30)22-13-16-28(17-14-22)15-12-19(2)29-24-7-5-4-6-20(24)8-9-21-10-11-23(27)18-25(21)29/h4-7,10-11,18-19,22H,3,8-9,12-17H2,1-2H3
InChIKeyBRFFFSLNXZKAAS-UHFFFAOYSA-N
XLogP5.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.02
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylic acid
CID 69463215
ethyl (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylate
CID 10928578
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
ethyl 1-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]piperidine-3-carboxylate
CID 67767181
ethyl 1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine-4-carboxylate
CID 6458009
ethyl 1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 78786194
ethyl 1-[2-(4-chlorophenoxy)ethyl]piperidine-4-carboxylate
CID 27186861
ethyl 1-[(E)-5-(2,4-dichlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate
CID 140528510
ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride
CID 6461141
ethyl 1-(2-anilinoethyl)piperidine-4-carboxylate
CID 71035315
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-4-carboxylate
CID 63083153
ethyl 1-[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 51170749

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylate (CID 70010404) is ethyl 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCC(C)N2c3ccccc3CCc3ccc(Cl)cc32)CC1.
What is the InChIKey of ethyl 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylate?
The InChIKey is BRFFFSLNXZKAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O2/c1-3-31-26(30)22-13-16-28(17-14-22)15-12-19(2)29-24-7-5-4-6-20(24)8-9-21-10-11-23(27)18-25(21)29/h4-7,10-11,18-19,22H,3,8-9,12-17H2,1-2H3.
What are the key properties of ethyl 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylate?
ethyl 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylate has a molecular weight of 441.02 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butyl]piperidine-4-carboxylate is sourced from PubChem (CID 70010404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).