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

C16H20ClN2O2S+ — CID 8925889

IUPAC[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESC[NH+](CC(=O)NCCOc1ccc(Cl)cc1)Cc1ccsc1
InChIInChI=1S/C16H19ClN2O2S/c1-19(10-13-6-9-22-12-13)11-16(20)18-7-8-21-15-4-2-14(17)3-5-15/h2-6,9,12H,7-8,10-11H2,1H3,(H,18,20)/p+1
InChIKeyAXZIRTFBQNZAMJ-UHFFFAOYSA-O
MW339.87 g/mol
LogP1.61
Rot. Bonds8

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

[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (PubChem CID 8925889) has the molecular formula C16H20ClN2O2S+ and a molecular weight of 339.87 g/mol. Its IUPAC name is [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.

Molecular Properties

Compound Name[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
PubChem CID8925889
Molecular FormulaC16H20ClN2O2S+
Molecular Weight339.87 g/mol
Exact Mass339.09
IUPAC Name[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESC[NH+](CC(=O)NCCOc1ccc(Cl)cc1)Cc1ccsc1
InChIInChI=1S/C16H19ClN2O2S/c1-19(10-13-6-9-22-12-13)11-16(20)18-7-8-21-15-4-2-14(17)3-5-15/h2-6,9,12H,7-8,10-11H2,1H3,(H,18,20)/p+1
InChIKeyAXZIRTFBQNZAMJ-UHFFFAOYSA-O
XLogP1.61
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 8925963
[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054688
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8693249
[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9125919
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054944
[2-(2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054520
4-chloro-N-[2-(4-chlorophenoxy)ethyl]butanamide
CID 82109522
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
CID 8810405
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054938
2-(4-chlorophenoxy)ethyl-methyl-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8676736
methyl-[2-(naphthalen-2-ylamino)-2-oxoethyl]-(thiophen-3-ylmethyl)azanium
CID 9054362
N-[2-(4-chlorophenoxy)ethyl]-2,2-dimethylpropanamide
CID 56922590

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The IUPAC name of [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (CID 8925889) is [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.
What is the SMILES notation for [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The canonical SMILES for [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is C[NH+](CC(=O)NCCOc1ccc(Cl)cc1)Cc1ccsc1.
What is the InChIKey of [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The InChIKey is AXZIRTFBQNZAMJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19ClN2O2S/c1-19(10-13-6-9-22-12-13)11-16(20)18-7-8-21-15-4-2-14(17)3-5-15/h2-6,9,12H,7-8,10-11H2,1H3,(H,18,20)/p+1.
What are the key properties of [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium has a molecular weight of 339.87 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is sourced from PubChem (CID 8925889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).