1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine

C22H31N3O2 — CID 109408775

IUPAC1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
SMILESC/N=C(\NCCCCOCc1ccccc1)NCC(CO)c1ccccc1
InChIInChI=1S/C22H31N3O2/c1-23-22(25-16-21(17-26)20-12-6-3-7-13-20)24-14-8-9-15-27-18-19-10-4-2-5-11-19/h2-7,10-13,21,26H,8-9,14-18H2,1H3,(H2,23,24,25)
InChIKeyVLPZQDQZKARTNI-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.92
Rot. Bonds11

About 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine (PubChem CID 109408775) 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-(4-phenylmethoxybutyl)guanidine.

Molecular Properties

Compound Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
PubChem CID109408775
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
SMILESC/N=C(\NCCCCOCc1ccccc1)NCC(CO)c1ccccc1
InChIInChI=1S/C22H31N3O2/c1-23-22(25-16-21(17-26)20-12-6-3-7-13-20)24-14-8-9-15-27-18-19-10-4-2-5-11-19/h2-7,10-13,21,26H,8-9,14-18H2,1H3,(H2,23,24,25)
InChIKeyVLPZQDQZKARTNI-UHFFFAOYSA-N
XLogP2.92
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409736
1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 109410123
2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine
CID 111342493
1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 109410122
2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111178713
1-(2-methoxyethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 75532528
2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199539
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 109409922
1-(3-fluoropropyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407562
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 109408697
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 111404807
2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111417746

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine?
The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine (CID 109408775) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine.
What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine?
The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine is C/N=C(\NCCCCOCc1ccccc1)NCC(CO)c1ccccc1.
What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine?
The InChIKey is VLPZQDQZKARTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-23-22(25-16-21(17-26)20-12-6-3-7-13-20)24-14-8-9-15-27-18-19-10-4-2-5-11-19/h2-7,10-13,21,26H,8-9,14-18H2,1H3,(H2,23,24,25).
What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine?
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine has a molecular weight of 369.51 g/mol, XLogP of 2.92, 11 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-(4-phenylmethoxybutyl)guanidine is sourced from PubChem (CID 109408775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).