1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide

C17H33IN4OS — CID 111709512

IUPAC1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(c1cccs1)N(C)C)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C17H32N4OS.HI/c1-17(2,3)15(22-7)12-20-16(18-4)19-11-13(21(5)6)14-9-8-10-23-14;/h8-10,13,15H,11-12H2,1-7H3,(H2,18,19,20);1H
InChIKeyUGLVLFNYUYYJJL-UHFFFAOYSA-N
MW468.45 g/mol
LogP3.19
Rot. Bonds7

About 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide

1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide (PubChem CID 111709512) has the molecular formula C17H33IN4OS and a molecular weight of 468.45 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
PubChem CID111709512
Molecular FormulaC17H33IN4OS
Molecular Weight468.45 g/mol
Exact Mass468.14
IUPAC Name1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(c1cccs1)N(C)C)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C17H32N4OS.HI/c1-17(2,3)15(22-7)12-20-16(18-4)19-11-13(21(5)6)14-9-8-10-23-14;/h8-10,13,15H,11-12H2,1-7H3,(H2,18,19,20);1H
InChIKeyUGLVLFNYUYYJJL-UHFFFAOYSA-N
XLogP3.19
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 53.19
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-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710090
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887508
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111248120
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250734
N-[3-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111711080
1-[2-(dimethylamino)-3-phenylpropyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111710350
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626065
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931825
1-[2-(2-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide
CID 111883240
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111684743
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 109404602
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111963481

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide (CID 111709512) is 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide is C/N=C(/NCC(c1cccs1)N(C)C)NCC(OC)C(C)(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The InChIKey is UGLVLFNYUYYJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4OS.HI/c1-17(2,3)15(22-7)12-20-16(18-4)19-11-13(21(5)6)14-9-8-10-23-14;/h8-10,13,15H,11-12H2,1-7H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide has a molecular weight of 468.45 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111709512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).