2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)guanidine

C16H22N4OS — CID 111028142

IUPAC2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CC(c2cccs2)N(C)C)cc1
InChIInChI=1S/C16H22N4OS/c1-20(2)14(15-5-4-10-22-15)11-18-16(17)19-12-6-8-13(21-3)9-7-12/h4-10,14H,11H2,1-3H3,(H3,17,18,19)
InChIKeyXZORANQSQPEXPH-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.79
Rot. Bonds6

About 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)guanidine

2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)guanidine (PubChem CID 111028142) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)guanidine
PubChem CID111028142
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CC(c2cccs2)N(C)C)cc1
InChIInChI=1S/C16H22N4OS/c1-20(2)14(15-5-4-10-22-15)11-18-16(17)19-12-6-8-13(21-3)9-7-12/h4-10,14H,11H2,1-3H3,(H3,17,18,19)
InChIKeyXZORANQSQPEXPH-UHFFFAOYSA-N
XLogP2.79
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-phenylguanidine
CID 47086547
2-[2-(dimethylamino)-2-phenylethyl]-1-(4-methoxyphenyl)guanidine
CID 111026174
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111027269
1-(4-methoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111029043
2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111029305
2-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine
CID 52501435
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine
CID 111028222
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111027305
2-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine
CID 111078347
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(2-methylprop-2-enyl)guanidine
CID 136924041
1-(4-methoxyphenyl)-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096559
2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-(4-ethylphenyl)guanidine
CID 111028906

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)guanidine?
The IUPAC name of 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)guanidine (CID 111028142) is 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)guanidine?
The canonical SMILES for 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)guanidine is COc1ccc(N/C(N)=N/CC(c2cccs2)N(C)C)cc1.
What is the InChIKey of 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)guanidine?
The InChIKey is XZORANQSQPEXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-20(2)14(15-5-4-10-22-15)11-18-16(17)19-12-6-8-13(21-3)9-7-12/h4-10,14H,11H2,1-3H3,(H3,17,18,19).
What are the key properties of 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)guanidine?
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)guanidine has a molecular weight of 318.45 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)guanidine is sourced from PubChem (CID 111028142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).