1-(2-imidazol-1-ylethyl)-2-methyl-3-(oxan-4-ylmethyl)guanidine;hydroiodide

C13H24IN5O — CID 119151460

IUPAC1-(2-imidazol-1-ylethyl)-2-methyl-3-(oxan-4-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCn1ccnc1)NCC1CCOCC1.I
InChIInChI=1S/C13H23N5O.HI/c1-14-13(16-5-7-18-6-4-15-11-18)17-10-12-2-8-19-9-3-12;/h4,6,11-12H,2-3,5,7-10H2,1H3,(H2,14,16,17);1H
InChIKeyWLHYDYOQTUOXLB-UHFFFAOYSA-N
MW393.27 g/mol
LogP1.09
Rot. Bonds5

About 1-(2-imidazol-1-ylethyl)-2-methyl-3-(oxan-4-ylmethyl)guanidine;hydroiodide

1-(2-imidazol-1-ylethyl)-2-methyl-3-(oxan-4-ylmethyl)guanidine;hydroiodide (PubChem CID 119151460) has the molecular formula C13H24IN5O and a molecular weight of 393.27 g/mol. Its IUPAC name is 1-(2-imidazol-1-ylethyl)-2-methyl-3-(oxan-4-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-imidazol-1-ylethyl)-2-methyl-3-(oxan-4-ylmethyl)guanidine;hydroiodide
PubChem CID119151460
Molecular FormulaC13H24IN5O
Molecular Weight393.27 g/mol
Exact Mass393.10
IUPAC Name1-(2-imidazol-1-ylethyl)-2-methyl-3-(oxan-4-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCn1ccnc1)NCC1CCOCC1.I
InChIInChI=1S/C13H23N5O.HI/c1-14-13(16-5-7-18-6-4-15-11-18)17-10-12-2-8-19-9-3-12;/h4,6,11-12H,2-3,5,7-10H2,1H3,(H2,14,16,17);1H
InChIKeyWLHYDYOQTUOXLB-UHFFFAOYSA-N
XLogP1.09
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(cyclobutylmethyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 119151281
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644847
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644848
1-(3-cyclopentylpropyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111946359
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111261046
1-(3-ethoxypropyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111222590
1-cyclopentyl-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 110991929
1-(2-imidazol-1-ylethyl)-3-[[(3S)-oxolan-3-yl]methyl]urea
CID 97084850
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111593787
1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111623268
1-(2-imidazol-1-ylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953407
1-(3-butoxypropyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 75420975

Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazol-1-ylethyl)-2-methyl-3-(oxan-4-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-imidazol-1-ylethyl)-2-methyl-3-(oxan-4-ylmethyl)guanidine;hydroiodide (CID 119151460) is 1-(2-imidazol-1-ylethyl)-2-methyl-3-(oxan-4-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-imidazol-1-ylethyl)-2-methyl-3-(oxan-4-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-imidazol-1-ylethyl)-2-methyl-3-(oxan-4-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCn1ccnc1)NCC1CCOCC1.I.
What is the InChIKey of 1-(2-imidazol-1-ylethyl)-2-methyl-3-(oxan-4-ylmethyl)guanidine;hydroiodide?
The InChIKey is WLHYDYOQTUOXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O.HI/c1-14-13(16-5-7-18-6-4-15-11-18)17-10-12-2-8-19-9-3-12;/h4,6,11-12H,2-3,5,7-10H2,1H3,(H2,14,16,17);1H.
What are the key properties of 1-(2-imidazol-1-ylethyl)-2-methyl-3-(oxan-4-ylmethyl)guanidine;hydroiodide?
1-(2-imidazol-1-ylethyl)-2-methyl-3-(oxan-4-ylmethyl)guanidine;hydroiodide has a molecular weight of 393.27 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazol-1-ylethyl)-2-methyl-3-(oxan-4-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119151460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).