2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C15H27IN4S — CID 111940982

IUPAC2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCC(CN/C(=N/C)NCc1ccsc1)N1CCCC1.I
InChIInChI=1S/C15H26N4S.HI/c1-3-14(19-7-4-5-8-19)11-18-15(16-2)17-10-13-6-9-20-12-13;/h6,9,12,14H,3-5,7-8,10-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyNPVQOQJFLDVHNF-UHFFFAOYSA-N
MW422.38 g/mol
LogP2.91
Rot. Bonds6

About 2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111940982) has the molecular formula C15H27IN4S and a molecular weight of 422.38 g/mol. Its IUPAC name is 2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111940982
Molecular FormulaC15H27IN4S
Molecular Weight422.38 g/mol
Exact Mass422.10
IUPAC Name2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCC(CN/C(=N/C)NCc1ccsc1)N1CCCC1.I
InChIInChI=1S/C15H26N4S.HI/c1-3-14(19-7-4-5-8-19)11-18-15(16-2)17-10-13-6-9-20-12-13;/h6,9,12,14H,3-5,7-8,10-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyNPVQOQJFLDVHNF-UHFFFAOYSA-N
XLogP2.91
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 52.91
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-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704293
2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704294
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111011486
1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111232457
1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939738
1-butan-2-yl-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 110943272
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111250626
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111346800
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111411282
2-methyl-1-(2-phenylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111367956
2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940907
N'-methyl-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110933988

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111940982) is 2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCC(CN/C(=N/C)NCc1ccsc1)N1CCCC1.I.
What is the InChIKey of 2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is NPVQOQJFLDVHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S.HI/c1-3-14(19-7-4-5-8-19)11-18-15(16-2)17-10-13-6-9-20-12-13;/h6,9,12,14H,3-5,7-8,10-11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 422.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111940982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).