[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

C16H20ClN2OS+ — CID 9054938

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESCc1cc(C)c(NC(=O)C[NH+](C)Cc2ccsc2)c(Cl)c1
InChIInChI=1S/C16H19ClN2OS/c1-11-6-12(2)16(14(17)7-11)18-15(20)9-19(3)8-13-4-5-21-10-13/h4-7,10H,8-9H2,1-3H3,(H,18,20)/p+1
InChIKeyBQMZHPUVSRHULV-UHFFFAOYSA-O
MW323.87 g/mol
LogP2.67
Rot. Bonds5

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (PubChem CID 9054938) has the molecular formula C16H20ClN2OS+ and a molecular weight of 323.87 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
PubChem CID9054938
Molecular FormulaC16H20ClN2OS+
Molecular Weight323.87 g/mol
Exact Mass323.10
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESCc1cc(C)c(NC(=O)C[NH+](C)Cc2ccsc2)c(Cl)c1
InChIInChI=1S/C16H19ClN2OS/c1-11-6-12(2)16(14(17)7-11)18-15(20)9-19(3)8-13-4-5-21-10-13/h4-7,10H,8-9H2,1-3H3,(H,18,20)/p+1
InChIKeyBQMZHPUVSRHULV-UHFFFAOYSA-O
XLogP2.67
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8964695
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054318
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339154
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054944
methyl-[2-(naphthalen-2-ylamino)-2-oxoethyl]-(thiophen-3-ylmethyl)azanium
CID 9054362
[2-(2-fluoroanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054520
methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[(2-phenyl-1,3-thiazol-4-yl)methyl]azanium
CID 9339628
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024893
2-bromo-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 81223490
N-(2-chloro-4,6-dimethylphenyl)-2-(methylamino)acetamide
CID 83537406
(6-methoxynaphthalen-2-yl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9054021

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (CID 9054938) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is Cc1cc(C)c(NC(=O)C[NH+](C)Cc2ccsc2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The InChIKey is BQMZHPUVSRHULV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19ClN2OS/c1-11-6-12(2)16(14(17)7-11)18-15(20)9-19(3)8-13-4-5-21-10-13/h4-7,10H,8-9H2,1-3H3,(H,18,20)/p+1.
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium has a molecular weight of 323.87 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is sourced from PubChem (CID 9054938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).