2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C19H29IN4S — CID 111600359

IUPAC2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCC(CC/N=C(\N)NCCc1cccs1)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H28N4S.HI/c1-16(23(2)15-17-7-4-3-5-8-17)10-12-21-19(20)22-13-11-18-9-6-14-24-18;/h3-9,14,16H,10-13,15H2,1-2H3,(H3,20,21,22);1H
InChIKeyQTJXYGJFMOYWKF-UHFFFAOYSA-N
MW472.44 g/mol
LogP3.72
Rot. Bonds9

About 2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111600359) has the molecular formula C19H29IN4S and a molecular weight of 472.44 g/mol. Its IUPAC name is 2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111600359
Molecular FormulaC19H29IN4S
Molecular Weight472.44 g/mol
Exact Mass472.12
IUPAC Name2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCC(CC/N=C(\N)NCCc1cccs1)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H28N4S.HI/c1-16(23(2)15-17-7-4-3-5-8-17)10-12-21-19(20)22-13-11-18-9-6-14-24-18;/h3-9,14,16H,10-13,15H2,1-2H3,(H3,20,21,22);1H
InChIKeyQTJXYGJFMOYWKF-UHFFFAOYSA-N
XLogP3.72
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 53.72
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-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide
CID 111600361
2-(3-phenylpropyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111024901
2-[3-[benzyl(methyl)amino]butyl]-1-phenylguanidine;hydroiodide
CID 111549332
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111084900
2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111059984
2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111090952
2-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111752633
2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide
CID 111600325
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111096493
2-[2-(dimethylamino)-4-methylpentyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111041767

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111600359) is 2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CC(CC/N=C(\N)NCCc1cccs1)N(C)Cc1ccccc1.I.
What is the InChIKey of 2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is QTJXYGJFMOYWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S.HI/c1-16(23(2)15-17-7-4-3-5-8-17)10-12-21-19(20)22-13-11-18-9-6-14-24-18;/h3-9,14,16H,10-13,15H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 472.44 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(methyl)amino]butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111600359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).