N,N-diethyl-2-[(2-ethyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine

C22H29NOS — CID 3071309

IUPACN,N-diethyl-2-[(2-ethyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine
SMILESCCc1ccc2c(c1)C(SCCN(CC)CC)c1ccccc1CO2
InChIInChI=1S/C22H29NOS/c1-4-17-11-12-21-20(15-17)22(25-14-13-23(5-2)6-3)19-10-8-7-9-18(19)16-24-21/h7-12,15,22H,4-6,13-14,16H2,1-3H3
InChIKeyIBPCXYFWCUHMCJ-UHFFFAOYSA-N
MW355.55 g/mol
LogP5.31
Rot. Bonds7

About N,N-diethyl-2-[(2-ethyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine

N,N-diethyl-2-[(2-ethyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine (PubChem CID 3071309) has the molecular formula C22H29NOS and a molecular weight of 355.55 g/mol. Its IUPAC name is N,N-diethyl-2-[(2-ethyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[(2-ethyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine
PubChem CID3071309
Molecular FormulaC22H29NOS
Molecular Weight355.55 g/mol
Exact Mass355.20
IUPAC NameN,N-diethyl-2-[(2-ethyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine
SMILESCCc1ccc2c(c1)C(SCCN(CC)CC)c1ccccc1CO2
InChIInChI=1S/C22H29NOS/c1-4-17-11-12-21-20(15-17)22(25-14-13-23(5-2)6-3)19-10-8-7-9-18(19)16-24-21/h7-12,15,22H,4-6,13-14,16H2,1-3H3
InChIKeyIBPCXYFWCUHMCJ-UHFFFAOYSA-N
XLogP5.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.55
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(2-ethyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine?
The IUPAC name of N,N-diethyl-2-[(2-ethyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine (CID 3071309) is N,N-diethyl-2-[(2-ethyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[(2-ethyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine?
The canonical SMILES for N,N-diethyl-2-[(2-ethyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine is CCc1ccc2c(c1)C(SCCN(CC)CC)c1ccccc1CO2.
What is the InChIKey of N,N-diethyl-2-[(2-ethyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine?
The InChIKey is IBPCXYFWCUHMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NOS/c1-4-17-11-12-21-20(15-17)22(25-14-13-23(5-2)6-3)19-10-8-7-9-18(19)16-24-21/h7-12,15,22H,4-6,13-14,16H2,1-3H3.
What are the key properties of N,N-diethyl-2-[(2-ethyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine?
N,N-diethyl-2-[(2-ethyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine has a molecular weight of 355.55 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(2-ethyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine is sourced from PubChem (CID 3071309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).