2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C17H29IN4OS — CID 111892390

IUPAC2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCC(=O)N1CCCCC1C)NCc1sccc1C.I
InChIInChI=1S/C17H28N4OS.HI/c1-13-8-11-23-15(13)12-20-17(18-3)19-9-7-16(22)21-10-5-4-6-14(21)2;/h8,11,14H,4-7,9-10,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyRNRKXPRERJZDCN-UHFFFAOYSA-N
MW464.42 g/mol
LogP3.13
Rot. Bonds5

About 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111892390) has the molecular formula C17H29IN4OS and a molecular weight of 464.42 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111892390
Molecular FormulaC17H29IN4OS
Molecular Weight464.42 g/mol
Exact Mass464.11
IUPAC Name2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCC(=O)N1CCCCC1C)NCc1sccc1C.I
InChIInChI=1S/C17H28N4OS.HI/c1-13-8-11-23-15(13)12-20-17(18-3)19-9-7-16(22)21-10-5-4-6-14(21)2;/h8,11,14H,4-7,9-10,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyRNRKXPRERJZDCN-UHFFFAOYSA-N
XLogP3.13
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 53.13
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-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417124
2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268474
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111622310
2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703966
1-cyclopentyl-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 110991497
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111001860
methyl 7-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111892594
methyl 6-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111892368
2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326876
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111010998
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111594682
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111398265

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111892390) is 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCC(=O)N1CCCCC1C)NCc1sccc1C.I.
What is the InChIKey of 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is RNRKXPRERJZDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS.HI/c1-13-8-11-23-15(13)12-20-17(18-3)19-9-7-16(22)21-10-5-4-6-14(21)2;/h8,11,14H,4-7,9-10,12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 464.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111892390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).