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

C15H22IN5O2 — CID 111602061

IUPAC2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOc1ccccc1)NCc1noc(C)n1.I
InChIInChI=1S/C15H21N5O2.HI/c1-12-19-14(20-22-12)11-18-15(16-2)17-9-6-10-21-13-7-4-3-5-8-13;/h3-5,7-8H,6,9-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyDRXFOFTYTRQOBL-UHFFFAOYSA-N
MW431.28 g/mol
LogP2.13
Rot. Bonds7

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

2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide (PubChem CID 111602061) has the molecular formula C15H22IN5O2 and a molecular weight of 431.28 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
PubChem CID111602061
Molecular FormulaC15H22IN5O2
Molecular Weight431.28 g/mol
Exact Mass431.08
IUPAC Name2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCOc1ccccc1)NCc1noc(C)n1.I
InChIInChI=1S/C15H21N5O2.HI/c1-12-19-14(20-22-12)11-18-15(16-2)17-9-6-10-21-13-7-4-3-5-8-13;/h3-5,7-8H,6,9-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyDRXFOFTYTRQOBL-UHFFFAOYSA-N
XLogP2.13
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 52.13
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

1-(3-ethoxypropyl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111601959
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenoxyethyl)guanidine
CID 111006261
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111418629
2-methyl-1-(3-phenoxypropyl)-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585220
1-(2-ethoxyethyl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602227
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111983023
1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 110914105
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418144
1-(furan-2-ylmethyl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111465127
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111602426
2-methyl-1-(3-phenoxypropyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111418590
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111277052

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide (CID 111602061) is 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide is C/N=C(/NCCCOc1ccccc1)NCc1noc(C)n1.I.
What is the InChIKey of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide?
The InChIKey is DRXFOFTYTRQOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2.HI/c1-12-19-14(20-22-12)11-18-15(16-2)17-9-6-10-21-13-7-4-3-5-8-13;/h3-5,7-8H,6,9-11H2,1-2H3,(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-phenoxypropyl)guanidine;hydroiodide?
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide has a molecular weight of 431.28 g/mol, XLogP of 2.13, 7 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-phenoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111602061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).