2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide

C17H21I2N3O2 — CID 111097334

IUPAC2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CC(O)COc2ccc(I)cc2)cc1.I
InChIInChI=1S/C17H20IN3O2.HI/c1-12-2-6-14(7-3-12)21-17(19)20-10-15(22)11-23-16-8-4-13(18)5-9-16;/h2-9,15,22H,10-11H2,1H3,(H3,19,20,21);1H
InChIKeySFOBHXGIRSPOSW-UHFFFAOYSA-N
MW553.18 g/mol
LogP3.38
Rot. Bonds6

About 2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide

2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide (PubChem CID 111097334) has the molecular formula C17H21I2N3O2 and a molecular weight of 553.18 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
PubChem CID111097334
Molecular FormulaC17H21I2N3O2
Molecular Weight553.18 g/mol
Exact Mass552.97
IUPAC Name2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CC(O)COc2ccc(I)cc2)cc1.I
InChIInChI=1S/C17H20IN3O2.HI/c1-12-2-6-14(7-3-12)21-17(19)20-10-15(22)11-23-16-8-4-13(18)5-9-16;/h2-9,15,22H,10-11H2,1H3,(H3,19,20,21);1H
InChIKeySFOBHXGIRSPOSW-UHFFFAOYSA-N
XLogP3.38
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.18
LogP ≤ 53.38
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-(4-ethylphenyl)-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide
CID 111097338
2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(3-methylbutyl)guanidine
CID 111097317
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111082503
1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine
CID 111082673
1-(3,4-dimethylphenyl)-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine
CID 111082467
2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-phenylguanidine
CID 110926746
1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 111082621
2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(4-methoxyphenyl)guanidine
CID 111067384
2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111061464
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
CID 111082642
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111082490
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
CID 111082628

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide (CID 111097334) is 2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CC(O)COc2ccc(I)cc2)cc1.I.
What is the InChIKey of 2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The InChIKey is SFOBHXGIRSPOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN3O2.HI/c1-12-2-6-14(7-3-12)21-17(19)20-10-15(22)11-23-16-8-4-13(18)5-9-16;/h2-9,15,22H,10-11H2,1H3,(H3,19,20,21);1H.
What are the key properties of 2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide?
2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide has a molecular weight of 553.18 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111097334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).