2-(2-hydroxy-3-phenylmethoxypropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C20H28IN3O3 — CID 111058019

IUPAC2-(2-hydroxy-3-phenylmethoxypropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/CC(O)COCc2ccccc2)cc1.I
InChIInChI=1S/C20H27N3O3.HI/c1-15(2)26-19-10-8-17(9-11-19)23-20(21)22-12-18(24)14-25-13-16-6-4-3-5-7-16;/h3-11,15,18,24H,12-14H2,1-2H3,(H3,21,22,23);1H
InChIKeyQMBIZKGDMSNOSM-UHFFFAOYSA-N
MW485.37 g/mol
LogP3.40
Rot. Bonds9

About 2-(2-hydroxy-3-phenylmethoxypropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-(2-hydroxy-3-phenylmethoxypropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111058019) has the molecular formula C20H28IN3O3 and a molecular weight of 485.37 g/mol. Its IUPAC name is 2-(2-hydroxy-3-phenylmethoxypropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-hydroxy-3-phenylmethoxypropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111058019
Molecular FormulaC20H28IN3O3
Molecular Weight485.37 g/mol
Exact Mass485.12
IUPAC Name2-(2-hydroxy-3-phenylmethoxypropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/CC(O)COCc2ccccc2)cc1.I
InChIInChI=1S/C20H27N3O3.HI/c1-15(2)26-19-10-8-17(9-11-19)23-20(21)22-12-18(24)14-25-13-16-6-4-3-5-7-16;/h3-11,15,18,24H,12-14H2,1-2H3,(H3,21,22,23);1H
InChIKeyQMBIZKGDMSNOSM-UHFFFAOYSA-N
XLogP3.40
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 53.40
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-phenylguanidine;hydroiodide
CID 110936903
2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111061464
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111082503
1-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
1-phenyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 110924654
2-[3-(2-phenylethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111074342
2-(3-phenylprop-2-enyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111811754
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111067508
1-(4-ethylphenyl)-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111801523
2-(2-hydroxy-3-phenylpropyl)-1-phenylguanidine;hydroiodide
CID 111099855
2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111099807

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-phenylmethoxypropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(2-hydroxy-3-phenylmethoxypropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111058019) is 2-(2-hydroxy-3-phenylmethoxypropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-hydroxy-3-phenylmethoxypropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-hydroxy-3-phenylmethoxypropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C)Oc1ccc(N/C(N)=N/CC(O)COCc2ccccc2)cc1.I.
What is the InChIKey of 2-(2-hydroxy-3-phenylmethoxypropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is QMBIZKGDMSNOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3.HI/c1-15(2)26-19-10-8-17(9-11-19)23-20(21)22-12-18(24)14-25-13-16-6-4-3-5-7-16;/h3-11,15,18,24H,12-14H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 2-(2-hydroxy-3-phenylmethoxypropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-(2-hydroxy-3-phenylmethoxypropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 485.37 g/mol, XLogP of 3.40, 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-phenylmethoxypropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111058019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).