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

C22H30N2O3S — CID 67163153

IUPACN-[2-[5-oxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine
SMILESCCCNCCOc1ccc2c(c1)-c1ccc(OCCNCCC)cc1S2=O
InChIInChI=1S/C22H30N2O3S/c1-3-9-23-11-13-26-17-6-8-21-20(15-17)19-7-5-18(16-22(19)28(21)25)27-14-12-24-10-4-2/h5-8,15-16,23-24H,3-4,9-14H2,1-2H3
InChIKeyDPWZSVXGQRKGKB-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.59
Rot. Bonds12

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

N-[2-[5-oxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine (PubChem CID 67163153) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[2-[5-oxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[5-oxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine
PubChem CID67163153
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC NameN-[2-[5-oxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine
SMILESCCCNCCOc1ccc2c(c1)-c1ccc(OCCNCCC)cc1S2=O
InChIInChI=1S/C22H30N2O3S/c1-3-9-23-11-13-26-17-6-8-21-20(15-17)19-7-5-18(16-22(19)28(21)25)27-14-12-24-10-4-2/h5-8,15-16,23-24H,3-4,9-14H2,1-2H3
InChIKeyDPWZSVXGQRKGKB-UHFFFAOYSA-N
XLogP3.59
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[5-oxo-8-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine
CID 67164021
3-[5-oxo-8-[3-(propylamino)propoxy]dibenzothiophen-2-yl]oxy-N-propylpropan-1-amine
CID 67163442
N-methyl-2-[7-[2-(methylamino)ethoxy]-5-oxodibenzothiophen-3-yl]oxyethanamine
CID 67163505
3-[7-[3-(dipropylamino)propoxy]-5-oxodibenzothiophen-2-yl]oxy-N,N-dipropylpropan-1-amine
CID 67164645
N-[2-[5,5-dioxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine
CID 67164379
N-propyl-3-[[7-[3-(propylamino)propoxy]-9H-fluoren-2-yl]oxy]propan-1-amine
CID 11463619
N-[2-(4-methylsulfonylphenoxy)ethyl]propan-1-amine
CID 43807211
N-[2-(4-ethoxyphenoxy)ethyl]propan-1-amine
CID 28879106
2,7-bis[3-(azetidin-1-yl)propoxy]dibenzothiophene 5-oxide
CID 67163008
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-oxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine?
The IUPAC name of N-[2-[5-oxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine (CID 67163153) is N-[2-[5-oxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine.
What is the SMILES notation for N-[2-[5-oxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine?
The canonical SMILES for N-[2-[5-oxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine is CCCNCCOc1ccc2c(c1)-c1ccc(OCCNCCC)cc1S2=O.
What is the InChIKey of N-[2-[5-oxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine?
The InChIKey is DPWZSVXGQRKGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-3-9-23-11-13-26-17-6-8-21-20(15-17)19-7-5-18(16-22(19)28(21)25)27-14-12-24-10-4-2/h5-8,15-16,23-24H,3-4,9-14H2,1-2H3.
What are the key properties of N-[2-[5-oxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine?
N-[2-[5-oxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine has a molecular weight of 402.56 g/mol, XLogP of 3.59, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-oxo-7-[2-(propylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]propan-1-amine is sourced from PubChem (CID 67163153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).