1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide

C18H32IN3O2 — CID 111000790

IUPAC1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCc1ccccc1)NC(C)C(C)C.I
InChIInChI=1S/C18H31N3O2.HI/c1-5-19-18(21-15(4)14(2)3)20-11-17(22)13-23-12-16-9-7-6-8-10-16;/h6-10,14-15,17,22H,5,11-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyRULJZXMZRLCZEN-UHFFFAOYSA-N
MW449.38 g/mol
LogP2.78
Rot. Bonds9

About 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111000790) has the molecular formula C18H32IN3O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide
PubChem CID111000790
Molecular FormulaC18H32IN3O2
Molecular Weight449.38 g/mol
Exact Mass449.15
IUPAC Name1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)COCc1ccccc1)NC(C)C(C)C.I
InChIInChI=1S/C18H31N3O2.HI/c1-5-19-18(21-15(4)14(2)3)20-11-17(22)13-23-12-16-9-7-6-8-10-16;/h6-10,14-15,17,22H,5,11-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyRULJZXMZRLCZEN-UHFFFAOYSA-N
XLogP2.78
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 52.78
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-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111151842
1-tert-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 110964785
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111378186
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111382468
1-(3-butoxypropyl)-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111238693
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111378187
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529682
1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111849382
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111017379
1-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125934
3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109499314
N-ethyl-N'-(2-hydroxy-3-phenylmethoxypropyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263115

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide (CID 111000790) is 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide is CCN/C(=N\CC(O)COCc1ccccc1)NC(C)C(C)C.I.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is RULJZXMZRLCZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2.HI/c1-5-19-18(21-15(4)14(2)3)20-11-17(22)13-23-12-16-9-7-6-8-10-16;/h6-10,14-15,17,22H,5,11-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
1-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 2.78, 9 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-3-phenylmethoxypropyl)-3-(3-methylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111000790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).