1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide

C21H33IN4OS — CID 111674283

IUPAC1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Cc1cccs1)NCC(c1cccc(OC)c1)N(C)C.I
InChIInChI=1S/C21H32N4OS.HI/c1-16(12-19-10-7-11-27-19)14-23-21(22-2)24-15-20(25(3)4)17-8-6-9-18(13-17)26-5;/h6-11,13,16,20H,12,14-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyNGOADVGCEPMNIT-UHFFFAOYSA-N
MW516.49 g/mol
LogP4.02
Rot. Bonds9

About 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide

1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111674283) has the molecular formula C21H33IN4OS and a molecular weight of 516.49 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111674283
Molecular FormulaC21H33IN4OS
Molecular Weight516.49 g/mol
Exact Mass516.14
IUPAC Name1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Cc1cccs1)NCC(c1cccc(OC)c1)N(C)C.I
InChIInChI=1S/C21H32N4OS.HI/c1-16(12-19-10-7-11-27-19)14-23-21(22-2)24-15-20(25(3)4)17-8-6-9-18(13-17)26-5;/h6-11,13,16,20H,12,14-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyNGOADVGCEPMNIT-UHFFFAOYSA-N
XLogP4.02
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.49
LogP ≤ 54.02
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-(3-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244979
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012357
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673320
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673983
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250734
1-ethyl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377882
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111491931
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673987
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111491932
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473971
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111674283) is 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is C/N=C(\NCC(C)Cc1cccs1)NCC(c1cccc(OC)c1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is NGOADVGCEPMNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS.HI/c1-16(12-19-10-7-11-27-19)14-23-21(22-2)24-15-20(25(3)4)17-8-6-9-18(13-17)26-5;/h6-11,13,16,20H,12,14-15H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 516.49 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111674283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).