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

C15H28IN5O2 — CID 111575702

IUPAC1-(2-cycloheptyloxyethyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1nc(C)no1.I
InChIInChI=1S/C15H27N5O2.HI/c1-12-19-14(22-20-12)11-18-15(16-2)17-9-10-21-13-7-5-3-4-6-8-13;/h13H,3-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyYZAVSMPOGCKKPT-UHFFFAOYSA-N
MW437.33 g/mol
LogP2.40
Rot. Bonds6

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

1-(2-cycloheptyloxyethyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111575702) has the molecular formula C15H28IN5O2 and a molecular weight of 437.33 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111575702
Molecular FormulaC15H28IN5O2
Molecular Weight437.33 g/mol
Exact Mass437.13
IUPAC Name1-(2-cycloheptyloxyethyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1nc(C)no1.I
InChIInChI=1S/C15H27N5O2.HI/c1-12-19-14(22-20-12)11-18-15(16-2)17-9-10-21-13-7-5-3-4-6-8-13;/h13H,3-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyYZAVSMPOGCKKPT-UHFFFAOYSA-N
XLogP2.40
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 52.40
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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415810
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942914
1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111575540
1-(2-cycloheptyloxyethyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111575224
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126018
tert-butyl N-[2-[[N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884386
1-(3-cyclohexyloxypropyl)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methylguanidine
CID 111786991
1-(cyclobutylmethyl)-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 119151403
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111648613
1-(2-cycloheptyloxyethyl)-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111575926
2-methyl-1-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111203557
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626320

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (CID 111575702) is 1-(2-cycloheptyloxyethyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCOC1CCCCCC1)NCc1nc(C)no1.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is YZAVSMPOGCKKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O2.HI/c1-12-19-14(22-20-12)11-18-15(16-2)17-9-10-21-13-7-5-3-4-6-8-13;/h13H,3-11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 437.33 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111575702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).