2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

C15H29IN6O — CID 111602292

IUPAC2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCCC1C)NCc1noc(C)n1.I
InChIInChI=1S/C15H28N6O.HI/c1-12-7-4-5-9-21(12)10-6-8-17-15(16-3)18-11-14-19-13(2)22-20-14;/h12H,4-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyUHHVLCCNUZFQEJ-UHFFFAOYSA-N
MW436.34 g/mol
LogP1.93
Rot. Bonds6

About 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide

2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111602292) has the molecular formula C15H29IN6O and a molecular weight of 436.34 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111602292
Molecular FormulaC15H29IN6O
Molecular Weight436.34 g/mol
Exact Mass436.14
IUPAC Name2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCCC1C)NCc1noc(C)n1.I
InChIInChI=1S/C15H28N6O.HI/c1-12-7-4-5-9-21(12)10-6-8-17-15(16-3)18-11-14-19-13(2)22-20-14;/h12H,4-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyUHHVLCCNUZFQEJ-UHFFFAOYSA-N
XLogP1.93
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111775898
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
CID 111767222
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111020466
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585704
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111370280
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111032973
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524187
1-benzyl-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110952785
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111370100
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(3-methylsulfanylpropyl)guanidine
CID 111786167
tert-butyl N-[3-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111370006

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111602292) is 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCCCC1C)NCc1noc(C)n1.I.
What is the InChIKey of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is UHHVLCCNUZFQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O.HI/c1-12-7-4-5-9-21(12)10-6-8-17-15(16-3)18-11-14-19-13(2)22-20-14;/h12H,4-11H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 436.34 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111602292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).