N-[2-[5,5-dioxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine

C22H30N2O4S — CID 67164379

IUPACN-[2-[5,5-dioxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine
SMILESCCCNCCOc1ccc2c(c1)-c1ccc(OCCNCCC)cc1S2(=O)=O
InChIInChI=1S/C22H30N2O4S/c1-3-9-23-11-13-27-17-6-8-21-20(15-17)19-7-5-18(16-22(19)29(21,25)26)28-14-12-24-10-4-2/h5-8,15-16,23-24H,3-4,9-14H2,1-2H3
InChIKeyHVYIPEHXIXYIGV-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.26
Rot. Bonds12

About N-[2-[5,5-dioxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine

N-[2-[5,5-dioxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine (PubChem CID 67164379) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[2-[5,5-dioxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[5,5-dioxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine
PubChem CID67164379
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN-[2-[5,5-dioxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine
SMILESCCCNCCOc1ccc2c(c1)-c1ccc(OCCNCCC)cc1S2(=O)=O
InChIInChI=1S/C22H30N2O4S/c1-3-9-23-11-13-27-17-6-8-21-20(15-17)19-7-5-18(16-22(19)29(21,25)26)28-14-12-24-10-4-2/h5-8,15-16,23-24H,3-4,9-14H2,1-2H3
InChIKeyHVYIPEHXIXYIGV-UHFFFAOYSA-N
XLogP3.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[7-[2-(ethylamino)ethoxy]-5,5-dioxodibenzothiophen-2-yl]oxyethanamine
CID 67164251
N-[2-[5-oxo-8-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine
CID 67164021
N-[2-[5-oxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine
CID 67163153
3-[5-oxo-8-[3-(propylamino)propoxy]dibenzothiophen-2-yl]oxy-N-propylpropan-1-amine
CID 67163442
2-[8-(2-aminoethoxy)-5,5-dioxodibenzothiophen-2-yl]oxyethanamine
CID 67164166
N-[2-(4-propylphenoxy)ethyl]propan-1-amine
CID 62548210
3-[8-[3-(diethylamino)propoxy]-5,5-dioxodibenzothiophen-2-yl]oxy-N,N-diethylpropan-1-amine
CID 67163167
N-[2-(4-ethoxyphenoxy)ethyl]propan-1-amine
CID 28879106
N-propyl-3-[[7-[3-(propylamino)propoxy]-9H-fluoren-2-yl]oxy]propan-1-amine
CID 11463619
3,6-bis[2-(propylamino)ethoxy]xanthen-9-one
CID 57439577
2,7-bis[2-(propylamino)ethoxy]-10H-acridin-9-one
CID 57439648
N-(2-phenoxyethyl)propan-1-amine
CID 6453152

Frequently Asked Questions

What is the IUPAC name of N-[2-[5,5-dioxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine?
The IUPAC name of N-[2-[5,5-dioxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine (CID 67164379) is N-[2-[5,5-dioxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine.
What is the SMILES notation for N-[2-[5,5-dioxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine?
The canonical SMILES for N-[2-[5,5-dioxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine is CCCNCCOc1ccc2c(c1)-c1ccc(OCCNCCC)cc1S2(=O)=O.
What is the InChIKey of N-[2-[5,5-dioxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine?
The InChIKey is HVYIPEHXIXYIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-3-9-23-11-13-27-17-6-8-21-20(15-17)19-7-5-18(16-22(19)29(21,25)26)28-14-12-24-10-4-2/h5-8,15-16,23-24H,3-4,9-14H2,1-2H3.
What are the key properties of N-[2-[5,5-dioxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine?
N-[2-[5,5-dioxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine has a molecular weight of 418.56 g/mol, XLogP of 3.26, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5,5-dioxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine is sourced from PubChem (CID 67164379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).