2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C17H30IN3O3 — CID 111061464

IUPAC2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)COCC(O)C/N=C(\N)Nc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C17H29N3O3.HI/c1-12(2)10-22-11-15(21)9-19-17(18)20-14-5-7-16(8-6-14)23-13(3)4;/h5-8,12-13,15,21H,9-11H2,1-4H3,(H3,18,19,20);1H
InChIKeyGPTFIMWVQHHPBG-UHFFFAOYSA-N
MW451.35 g/mol
LogP2.85
Rot. Bonds9

About 2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111061464) has the molecular formula C17H30IN3O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111061464
Molecular FormulaC17H30IN3O3
Molecular Weight451.35 g/mol
Exact Mass451.13
IUPAC Name2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)COCC(O)C/N=C(\N)Nc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C17H29N3O3.HI/c1-12(2)10-22-11-15(21)9-19-17(18)20-14-5-7-16(8-6-14)23-13(3)4;/h5-8,12-13,15,21H,9-11H2,1-4H3,(H3,18,19,20);1H
InChIKeyGPTFIMWVQHHPBG-UHFFFAOYSA-N
XLogP2.85
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 52.85
H-Bond Donors ≤ 53
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

2-(2-hydroxy-3-phenylmethoxypropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111058019
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111082503
2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111067508
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
2-pent-3-enyl-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111813701
2-[2-(2-hydroxyethyl)pentyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111822706
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111042416
2-[2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111024107
2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111097334
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111027585
2-(2-hydroxy-3-phenylmethoxypropyl)-1-phenylguanidine;hydroiodide
CID 110936903
1-(4-ethylphenyl)-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide
CID 111097338

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111061464) is 2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C)COCC(O)C/N=C(\N)Nc1ccc(OC(C)C)cc1.I.
What is the InChIKey of 2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is GPTFIMWVQHHPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3.HI/c1-12(2)10-22-11-15(21)9-19-17(18)20-14-5-7-16(8-6-14)23-13(3)4;/h5-8,12-13,15,21H,9-11H2,1-4H3,(H3,18,19,20);1H.
What are the key properties of 2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 451.35 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111061464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).