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

C17H33IN4S — CID 111582700

IUPAC1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCC(C)N(C)CCN/C(=N\C)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C17H32N4S.HI/c1-7-14(2)21(6)11-10-19-16(18-5)20-13-17(3,4)15-9-8-12-22-15;/h8-9,12,14H,7,10-11,13H2,1-6H3,(H2,18,19,20);1H
InChIKeyFOCBXNKLDIKHPT-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.54
Rot. Bonds8

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

1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111582700) 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-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111582700
Molecular FormulaC17H33IN4S
Molecular Weight452.45 g/mol
Exact Mass452.15
IUPAC Name1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCC(C)N(C)CCN/C(=N\C)NCC(C)(C)c1cccs1.I
InChIInChI=1S/C17H32N4S.HI/c1-7-14(2)21(6)11-10-19-16(18-5)20-13-17(3,4)15-9-8-12-22-15;/h8-9,12,14H,7,10-11,13H2,1-6H3,(H2,18,19,20);1H
InChIKeyFOCBXNKLDIKHPT-UHFFFAOYSA-N
XLogP3.54
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.54
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

1-[7-(dimethylamino)heptyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582305
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111582712
1-(2-ethoxyethyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582132
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673077
1-(3-butoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582716
tert-butyl N-[2-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111581497
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582546
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012463
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582574
3-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide
CID 111581327
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111581303
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611751

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111582700) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCC(C)N(C)CCN/C(=N\C)NCC(C)(C)c1cccs1.I.
What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is FOCBXNKLDIKHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4S.HI/c1-7-14(2)21(6)11-10-19-16(18-5)20-13-17(3,4)15-9-8-12-22-15;/h8-9,12,14H,7,10-11,13H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 452.45 g/mol, XLogP of 3.54, 8 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-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111582700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).