1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide

C16H31IN4OS — CID 111235490

IUPAC1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N/C)NC(C)COC)c1ccsc1.I
InChIInChI=1S/C16H30N4OS.HI/c1-6-20(7-2)15(14-8-9-22-12-14)10-18-16(17-4)19-13(3)11-21-5;/h8-9,12-13,15H,6-7,10-11H2,1-5H3,(H2,17,18,19);1H
InChIKeyFYCLTRFLTIXRBM-UHFFFAOYSA-N
MW454.42 g/mol
LogP2.95
Rot. Bonds9

About 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide

1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (PubChem CID 111235490) has the molecular formula C16H31IN4OS and a molecular weight of 454.42 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
PubChem CID111235490
Molecular FormulaC16H31IN4OS
Molecular Weight454.42 g/mol
Exact Mass454.13
IUPAC Name1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N/C)NC(C)COC)c1ccsc1.I
InChIInChI=1S/C16H30N4OS.HI/c1-6-20(7-2)15(14-8-9-22-12-14)10-18-16(17-4)19-13(3)11-21-5;/h8-9,12-13,15H,6-7,10-11H2,1-5H3,(H2,17,18,19);1H
InChIKeyFYCLTRFLTIXRBM-UHFFFAOYSA-N
XLogP2.95
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 52.95
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1-methoxypropan-2-yl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111773906
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222836
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111771423
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471098
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111237883
1-[3-(diethylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702757
N-tert-butyl-2-[[N-[2-(diethylamino)-2-thiophen-3-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383191
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111535217
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704496
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111235167

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (CID 111235490) is 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is CCN(CC)C(CN/C(=N/C)NC(C)COC)c1ccsc1.I.
What is the InChIKey of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The InChIKey is FYCLTRFLTIXRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4OS.HI/c1-6-20(7-2)15(14-8-9-22-12-14)10-18-16(17-4)19-13(3)11-21-5;/h8-9,12-13,15H,6-7,10-11H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide has a molecular weight of 454.42 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111235490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).