2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide

C22H24BrN3O3 — CID 167756826

IUPAC2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide
SMILESBr.N/C(=N\CC(O)COc1ccccc1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H23N3O3.BrH/c23-22(24-15-18(26)16-27-19-9-3-1-4-10-19)25-17-8-7-13-21(14-17)28-20-11-5-2-6-12-20;/h1-14,18,26H,15-16H2,(H3,23,24,25);1H
InChIKeyIWOVVIOKWVNYDC-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.22
Rot. Bonds8

About 2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide

2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide (PubChem CID 167756826) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is 2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide.

Molecular Properties

Compound Name2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide
PubChem CID167756826
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Name2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide
SMILESBr.N/C(=N\CC(O)COc1ccccc1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H23N3O3.BrH/c23-22(24-15-18(26)16-27-19-9-3-1-4-10-19)25-17-8-7-13-21(14-17)28-20-11-5-2-6-12-20;/h1-14,18,26H,15-16H2,(H3,23,24,25);1H
InChIKeyIWOVVIOKWVNYDC-UHFFFAOYSA-N
XLogP4.22
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.22
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-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine
CID 111599592
3-[[amino-(3-phenoxyanilino)methylidene]amino]-2,2-dimethylpropanamide
CID 111599274
2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine
CID 111082657
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-[4-(trifluoromethyl)phenoxy]propyl]-1-phenylguanidine
CID 110926746
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-2-phenylpropyl)-1-(3-phenoxyphenyl)guanidine
CID 111823533
2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine
CID 111599830
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111599290

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide?
The IUPAC name of 2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide (CID 167756826) is 2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide.
What is the SMILES notation for 2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide?
The canonical SMILES for 2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide is Br.N/C(=N\CC(O)COc1ccccc1)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide?
The InChIKey is IWOVVIOKWVNYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3.BrH/c23-22(24-15-18(26)16-27-19-9-3-1-4-10-19)25-17-8-7-13-21(14-17)28-20-11-5-2-6-12-20;/h1-14,18,26H,15-16H2,(H3,23,24,25);1H.
What are the key properties of 2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide?
2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide has a molecular weight of 458.36 g/mol, XLogP of 4.22, 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-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide is sourced from PubChem (CID 167756826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).