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

C18H23I2N3O2 — CID 111097338

IUPAC1-(4-ethylphenyl)-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CC(O)COc2ccc(I)cc2)cc1.I
InChIInChI=1S/C18H22IN3O2.HI/c1-2-13-3-7-15(8-4-13)22-18(20)21-11-16(23)12-24-17-9-5-14(19)6-10-17;/h3-10,16,23H,2,11-12H2,1H3,(H3,20,21,22);1H
InChIKeyBUVQRIGSZYRSBA-UHFFFAOYSA-N
MW567.21 g/mol
LogP3.64
Rot. Bonds7

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

1-(4-ethylphenyl)-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide (PubChem CID 111097338) has the molecular formula C18H23I2N3O2 and a molecular weight of 567.21 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide
PubChem CID111097338
Molecular FormulaC18H23I2N3O2
Molecular Weight567.21 g/mol
Exact Mass566.99
IUPAC Name1-(4-ethylphenyl)-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CC(O)COc2ccc(I)cc2)cc1.I
InChIInChI=1S/C18H22IN3O2.HI/c1-2-13-3-7-15(8-4-13)22-18(20)21-11-16(23)12-24-17-9-5-14(19)6-10-17;/h3-10,16,23H,2,11-12H2,1H3,(H3,20,21,22);1H
InChIKeyBUVQRIGSZYRSBA-UHFFFAOYSA-N
XLogP3.64
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.21
LogP ≤ 53.64
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

2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111097334
2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(3-methylbutyl)guanidine
CID 111097317
N-[4-[3-(4-ethylphenoxy)-2-hydroxypropoxy]phenyl]acetamide
CID 42958085
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-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
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111082503
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-(4-ethylphenyl)guanidine
CID 111801150
1-(4-ethylphenyl)-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111801523
1-(2,3-dihydro-1H-inden-5-yl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
CID 111082628
1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine
CID 111082673

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethylphenyl)-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide (CID 111097338) is 1-(4-ethylphenyl)-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethylphenyl)-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide is CCc1ccc(N/C(N)=N/CC(O)COc2ccc(I)cc2)cc1.I.
What is the InChIKey of 1-(4-ethylphenyl)-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide?
The InChIKey is BUVQRIGSZYRSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22IN3O2.HI/c1-2-13-3-7-15(8-4-13)22-18(20)21-11-16(23)12-24-17-9-5-14(19)6-10-17;/h3-10,16,23H,2,11-12H2,1H3,(H3,20,21,22);1H.
What are the key properties of 1-(4-ethylphenyl)-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide?
1-(4-ethylphenyl)-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide has a molecular weight of 567.21 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111097338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).