[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

C17H21ClN3O2S+ — CID 9054944

IUPAC[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)C[NH+](C)Cc1ccsc1
InChIInChI=1S/C17H20ClN3O2S/c1-12-14(18)4-3-5-15(12)20-16(22)8-19-17(23)10-21(2)9-13-6-7-24-11-13/h3-7,11H,8-10H2,1-2H3,(H,19,23)(H,20,22)/p+1
InChIKeyLIKPATHVPIVEKV-UHFFFAOYSA-O
MW366.89 g/mol
LogP1.48
Rot. Bonds7

About [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (PubChem CID 9054944) has the molecular formula C17H21ClN3O2S+ and a molecular weight of 366.89 g/mol. Its IUPAC name is [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.

Molecular Properties

Compound Name[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
PubChem CID9054944
Molecular FormulaC17H21ClN3O2S+
Molecular Weight366.89 g/mol
Exact Mass366.10
IUPAC Name[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)C[NH+](C)Cc1ccsc1
InChIInChI=1S/C17H20ClN3O2S/c1-12-14(18)4-3-5-15(12)20-16(22)8-19-17(23)10-21(2)9-13-6-7-24-11-13/h3-7,11H,8-10H2,1-2H3,(H,19,23)(H,20,22)/p+1
InChIKeyLIKPATHVPIVEKV-UHFFFAOYSA-O
XLogP1.48
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium with MolForge

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Related Compounds

[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9042178
[2-(3-chloro-2-methylanilino)-2-oxoethyl]-[(4-ethylphenyl)methyl]-methylazanium
CID 8907858
[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9302794
[2-(3-chloro-2-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287833
(4-bromophenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 9039937
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 27676992
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054938
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111940258
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)acetate
CID 27778647
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]azanium
CID 8552998
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 8925889

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The IUPAC name of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (CID 9054944) is [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.
What is the SMILES notation for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The canonical SMILES for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is Cc1c(Cl)cccc1NC(=O)CNC(=O)C[NH+](C)Cc1ccsc1.
What is the InChIKey of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The InChIKey is LIKPATHVPIVEKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20ClN3O2S/c1-12-14(18)4-3-5-15(12)20-16(22)8-19-17(23)10-21(2)9-13-6-7-24-11-13/h3-7,11H,8-10H2,1-2H3,(H,19,23)(H,20,22)/p+1.
What are the key properties of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium has a molecular weight of 366.89 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is sourced from PubChem (CID 9054944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).