3-(2-ethylsulfanyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine

C22H30N2S — CID 163835623

IUPAC3-(2-ethylsulfanyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine
SMILESCCSc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1CC2
InChIInChI=1S/C22H30N2S/c1-5-25-20-13-12-19-11-10-18-8-6-7-9-21(18)24(22(19)14-20)16-17(2)15-23(3)4/h6-9,12-14,17H,5,10-11,15-16H2,1-4H3
InChIKeyOHMLFYFBBNQAPV-UHFFFAOYSA-N
MW354.56 g/mol
LogP5.23
Rot. Bonds6

About 3-(2-ethylsulfanyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine

3-(2-ethylsulfanyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine (PubChem CID 163835623) has the molecular formula C22H30N2S and a molecular weight of 354.56 g/mol. Its IUPAC name is 3-(2-ethylsulfanyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine.

Molecular Properties

Compound Name3-(2-ethylsulfanyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine
PubChem CID163835623
Molecular FormulaC22H30N2S
Molecular Weight354.56 g/mol
Exact Mass354.21
IUPAC Name3-(2-ethylsulfanyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine
SMILESCCSc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1CC2
InChIInChI=1S/C22H30N2S/c1-5-25-20-13-12-19-11-10-18-8-6-7-9-21(18)24(22(19)14-20)16-17(2)15-23(3)4/h6-9,12-14,17H,5,10-11,15-16H2,1-4H3
InChIKeyOHMLFYFBBNQAPV-UHFFFAOYSA-N
XLogP5.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfanyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine?
The IUPAC name of 3-(2-ethylsulfanyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine (CID 163835623) is 3-(2-ethylsulfanyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine.
What is the SMILES notation for 3-(2-ethylsulfanyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine?
The canonical SMILES for 3-(2-ethylsulfanyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine is CCSc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1CC2.
What is the InChIKey of 3-(2-ethylsulfanyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine?
The InChIKey is OHMLFYFBBNQAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2S/c1-5-25-20-13-12-19-11-10-18-8-6-7-9-21(18)24(22(19)14-20)16-17(2)15-23(3)4/h6-9,12-14,17H,5,10-11,15-16H2,1-4H3.
What are the key properties of 3-(2-ethylsulfanyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine?
3-(2-ethylsulfanyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine has a molecular weight of 354.56 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine is sourced from PubChem (CID 163835623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).