2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine

C23H25N3O3 — CID 111599592

IUPAC2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine
SMILESCc1cccc(OCC(O)C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C23H25N3O3/c1-17-7-5-11-21(13-17)28-16-19(27)15-25-23(24)26-18-8-6-12-22(14-18)29-20-9-3-2-4-10-20/h2-14,19,27H,15-16H2,1H3,(H3,24,25,26)
InChIKeyJBUYMMZTSZSCRM-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.95
Rot. Bonds8

About 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine

2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine (PubChem CID 111599592) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine
PubChem CID111599592
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine
SMILESCc1cccc(OCC(O)C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C23H25N3O3/c1-17-7-5-11-21(13-17)28-16-19(27)15-25-23(24)26-18-8-6-12-22(14-18)29-20-9-3-2-4-10-20/h2-14,19,27H,15-16H2,1H3,(H3,24,25,26)
InChIKeyJBUYMMZTSZSCRM-UHFFFAOYSA-N
XLogP3.95
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.95
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'}

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Related Compounds

2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide
CID 167756826
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111082493
1-(3,4-dimethylphenyl)-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine
CID 111082467
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111082492
2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine
CID 111082519
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111082503
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111082490
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111082460
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111803114
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 136921177
3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide
CID 111599274

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine?
The IUPAC name of 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine (CID 111599592) is 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine?
The canonical SMILES for 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine is Cc1cccc(OCC(O)C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)c1.
What is the InChIKey of 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine?
The InChIKey is JBUYMMZTSZSCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-17-7-5-11-21(13-17)28-16-19(27)15-25-23(24)26-18-8-6-12-22(14-18)29-20-9-3-2-4-10-20/h2-14,19,27H,15-16H2,1H3,(H3,24,25,26).
What are the key properties of 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine?
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine has a molecular weight of 391.47 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine is sourced from PubChem (CID 111599592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).