[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

C18H25N2O3S+ — CID 8925963

IUPAC[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESCCOc1ccc(OCCNC(=O)C[NH+](C)Cc2ccsc2)cc1
InChIInChI=1S/C18H24N2O3S/c1-3-22-16-4-6-17(7-5-16)23-10-9-19-18(21)13-20(2)12-15-8-11-24-14-15/h4-8,11,14H,3,9-10,12-13H2,1-2H3,(H,19,21)/p+1
InChIKeyGZKKXHUODNINMO-UHFFFAOYSA-O
MW349.48 g/mol
LogP1.36
Rot. Bonds10

About [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (PubChem CID 8925963) has the molecular formula C18H25N2O3S+ and a molecular weight of 349.48 g/mol. Its IUPAC name is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.

Molecular Properties

Compound Name[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
PubChem CID8925963
Molecular FormulaC18H25N2O3S+
Molecular Weight349.48 g/mol
Exact Mass349.16
IUPAC Name[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESCCOc1ccc(OCCNC(=O)C[NH+](C)Cc2ccsc2)cc1
InChIInChI=1S/C18H24N2O3S/c1-3-22-16-4-6-17(7-5-16)23-10-9-19-18(21)13-20(2)12-15-8-11-24-14-15/h4-8,11,14H,3,9-10,12-13H2,1-2H3,(H,19,21)/p+1
InChIKeyGZKKXHUODNINMO-UHFFFAOYSA-O
XLogP1.36
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 8925889
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
CID 8810405
[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054688
[2-(benzylamino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 2462349
[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9125919
(4-ethoxyphenyl)methyl-[2-(4-ethylanilino)-2-oxoethyl]-methylazanium
CID 8799368
[2-(2,6-difluoroanilino)-2-oxoethyl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8799316
methyl-[2-(naphthalen-2-ylamino)-2-oxoethyl]-(thiophen-3-ylmethyl)azanium
CID 9054362
[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054716
(4-ethoxyphenyl)methyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 8695083
[2-(2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054520
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 27928826

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (CID 8925963) is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.
What is the SMILES notation for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The canonical SMILES for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is CCOc1ccc(OCCNC(=O)C[NH+](C)Cc2ccsc2)cc1.
What is the InChIKey of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The InChIKey is GZKKXHUODNINMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N2O3S/c1-3-22-16-4-6-17(7-5-16)23-10-9-19-18(21)13-20(2)12-15-8-11-24-14-15/h4-8,11,14H,3,9-10,12-13H2,1-2H3,(H,19,21)/p+1.
What are the key properties of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium has a molecular weight of 349.48 g/mol, XLogP of 1.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is sourced from PubChem (CID 8925963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).