1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine

C22H31N3O2 — CID 109408791

IUPAC1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(COC(C)C)c1)NCC(CO)c1ccccc1
InChIInChI=1S/C22H31N3O2/c1-17(2)27-16-19-9-7-8-18(12-19)13-24-22(23-3)25-14-21(15-26)20-10-5-4-6-11-20/h4-12,17,21,26H,13-16H2,1-3H3,(H2,23,24,25)
InChIKeyGQZOJKMOQJTECV-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.05
Rot. Bonds9

About 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine (PubChem CID 109408791) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
PubChem CID109408791
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(COC(C)C)c1)NCC(CO)c1ccccc1
InChIInChI=1S/C22H31N3O2/c1-17(2)27-16-19-9-7-8-18(12-19)13-24-22(23-3)25-14-21(15-26)20-10-5-4-6-11-20/h4-12,17,21,26H,13-16H2,1-3H3,(H2,23,24,25)
InChIKeyGQZOJKMOQJTECV-UHFFFAOYSA-N
XLogP3.05
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.05
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'}

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Related Compounds

1-[(3-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409179
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109410028
2-methyl-1-[(3-methylphenyl)methyl]-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111899624
2-methyl-1-propan-2-yl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111124409
2-(dimethylamino)-N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 109409303
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109409747
1-(1-methoxypropan-2-yl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111236590
1-benzyl-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110952404
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179860
N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 109409269
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 109408775
1-benzyl-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952393

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine (CID 109408791) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine is C/N=C(/NCc1cccc(COC(C)C)c1)NCC(CO)c1ccccc1.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
The InChIKey is GQZOJKMOQJTECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-17(2)27-16-19-9-7-8-18(12-19)13-24-22(23-3)25-14-21(15-26)20-10-5-4-6-11-20/h4-12,17,21,26H,13-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine?
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine has a molecular weight of 369.51 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(propan-2-yloxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 109408791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).