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

C22H31N3O — CID 111342493

IUPAC2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine
SMILESC/N=C(\NCCCCOCc1ccccc1)NCC(C)c1ccccc1
InChIInChI=1S/C22H31N3O/c1-19(21-13-7-4-8-14-21)17-25-22(23-2)24-15-9-10-16-26-18-20-11-5-3-6-12-20/h3-8,11-14,19H,9-10,15-18H2,1-2H3,(H2,23,24,25)
InChIKeyQTGJLLDCPUORAQ-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.95
Rot. Bonds10

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

2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine (PubChem CID 111342493) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine
PubChem CID111342493
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine
SMILESC/N=C(\NCCCCOCc1ccccc1)NCC(C)c1ccccc1
InChIInChI=1S/C22H31N3O/c1-19(21-13-7-4-8-14-21)17-25-22(23-2)24-15-9-10-16-26-18-20-11-5-3-6-12-20/h3-8,11-14,19H,9-10,15-18H2,1-2H3,(H2,23,24,25)
InChIKeyQTGJLLDCPUORAQ-UHFFFAOYSA-N
XLogP3.95
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-methyl-1-(2-methylpropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111178713
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 109408775
1-(2-methoxyethyl)-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 75532528
1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111239504
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(4-phenylmethoxybutyl)guanidine
CID 111404807
2-methyl-1-(4-phenylmethoxybutyl)-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199539
1-(4-ethoxybutyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111945765
2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111417746
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111622366
1-(3-methoxypropyl)-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 110973602
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111965273
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine
CID 110953982

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine?
The IUPAC name of 2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine (CID 111342493) is 2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine is C/N=C(\NCCCCOCc1ccccc1)NCC(C)c1ccccc1.
What is the InChIKey of 2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine?
The InChIKey is QTGJLLDCPUORAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-19(21-13-7-4-8-14-21)17-25-22(23-2)24-15-9-10-16-26-18-20-11-5-3-6-12-20/h3-8,11-14,19H,9-10,15-18H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine?
2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine has a molecular weight of 353.51 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine is sourced from PubChem (CID 111342493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).