1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide

C17H33IN4S — CID 111673077

IUPAC1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCC(C)N(C)CCN/C(=N\C)NCC(C)Cc1cccs1.I
InChIInChI=1S/C17H32N4S.HI/c1-6-15(3)21(5)10-9-19-17(18-4)20-13-14(2)12-16-8-7-11-22-16;/h7-8,11,14-15H,6,9-10,12-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyZZLICZVDPOLKIS-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.44
Rot. Bonds9

About 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide

1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111673077) has the molecular formula C17H33IN4S and a molecular weight of 452.45 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111673077
Molecular FormulaC17H33IN4S
Molecular Weight452.45 g/mol
Exact Mass452.15
IUPAC Name1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCC(C)N(C)CCN/C(=N\C)NCC(C)Cc1cccs1.I
InChIInChI=1S/C17H32N4S.HI/c1-6-15(3)21(5)10-9-19-17(18-4)20-13-14(2)12-16-8-7-11-22-16;/h7-8,11,14-15H,6,9-10,12-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyZZLICZVDPOLKIS-UHFFFAOYSA-N
XLogP3.44
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
1-ethyl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
2-methyl-1-(3-methylbutyl)-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111494987
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111491931
1-butan-2-yl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111492237
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111510571
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111673537
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111491932
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673715
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259559
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673680
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582700

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111673077) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is CCC(C)N(C)CCN/C(=N\C)NCC(C)Cc1cccs1.I.
What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is ZZLICZVDPOLKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4S.HI/c1-6-15(3)21(5)10-9-19-17(18-4)20-13-14(2)12-16-8-7-11-22-16;/h7-8,11,14-15H,6,9-10,12-13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 452.45 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111673077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).