1-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide

C16H32IN3O2 — CID 119157802

IUPAC1-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(C)CCCCC1O)NCC1CCOC1.I
InChIInChI=1S/C16H31N3O2.HI/c1-3-17-15(18-10-13-7-9-21-11-13)19-12-16(2)8-5-4-6-14(16)20;/h13-14,20H,3-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyFFIKTWFSPLPVJD-UHFFFAOYSA-N
MW425.36 g/mol
LogP2.14
Rot. Bonds5

About 1-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide

1-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 119157802) has the molecular formula C16H32IN3O2 and a molecular weight of 425.36 g/mol. Its IUPAC name is 1-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID119157802
Molecular FormulaC16H32IN3O2
Molecular Weight425.36 g/mol
Exact Mass425.15
IUPAC Name1-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(C)CCCCC1O)NCC1CCOC1.I
InChIInChI=1S/C16H31N3O2.HI/c1-3-17-15(18-10-13-7-9-21-11-13)19-12-16(2)8-5-4-6-14(16)20;/h13-14,20H,3-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyFFIKTWFSPLPVJD-UHFFFAOYSA-N
XLogP2.14
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 52.14
H-Bond Donors ≤ 53
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

1-ethyl-2-[(1-methylcyclopropyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119162853
1-ethyl-2-[(1-methylcyclopropyl)methyl]-3-(oxolan-3-ylmethyl)guanidine
CID 119162854
3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381778
1-(cyclopropylmethyl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111998574
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111789963
N-ethyl-N'-[(2-hydroxy-1-methylcyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443684
1-ethyl-3-[(2-hydroxycyclopentyl)methyl]-2-(oxolan-3-ylmethyl)guanidine
CID 119155673
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109431434
2-[[[(4,4-dimethylcyclohexyl)methylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036538
1-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
CID 109406431
N-tert-butyl-2-[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]acetamide
CID 111789966
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
CID 111982071

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 119157802) is 1-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CC1(C)CCCCC1O)NCC1CCOC1.I.
What is the InChIKey of 1-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is FFIKTWFSPLPVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2.HI/c1-3-17-15(18-10-13-7-9-21-11-13)19-12-16(2)8-5-4-6-14(16)20;/h13-14,20H,3-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 425.36 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119157802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).