2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine

C22H31N3O — CID 111901243

IUPAC2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine
SMILESC/N=C(\NCCCCOCCc1ccccc1)NCc1cccc(C)c1
InChIInChI=1S/C22H31N3O/c1-19-9-8-12-21(17-19)18-25-22(23-2)24-14-6-7-15-26-16-13-20-10-4-3-5-11-20/h3-5,8-12,17H,6-7,13-16,18H2,1-2H3,(H2,23,24,25)
InChIKeyKWEZDWWCKLYBMU-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.70
Rot. Bonds10

About 2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine

2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine (PubChem CID 111901243) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine
PubChem CID111901243
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine
SMILESC/N=C(\NCCCCOCCc1ccccc1)NCc1cccc(C)c1
InChIInChI=1S/C22H31N3O/c1-19-9-8-12-21(17-19)18-25-22(23-2)24-14-6-7-15-26-16-13-20-10-4-3-5-11-20/h3-5,8-12,17H,6-7,13-16,18H2,1-2H3,(H2,23,24,25)
InChIKeyKWEZDWWCKLYBMU-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
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-[(4-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111245510
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111250832
1-(4-ethoxybutyl)-2-methyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111946076
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899835
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111218201
2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111128572
2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627178
2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471348
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111226214
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111899284
1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176582
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111226213

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine (CID 111901243) is 2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine is C/N=C(\NCCCCOCCc1ccccc1)NCc1cccc(C)c1.
What is the InChIKey of 2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine?
The InChIKey is KWEZDWWCKLYBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-19-9-8-12-21(17-19)18-25-22(23-2)24-14-6-7-15-26-16-13-20-10-4-3-5-11-20/h3-5,8-12,17H,6-7,13-16,18H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine?
2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine has a molecular weight of 353.51 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylphenyl)methyl]-3-[4-(2-phenylethoxy)butyl]guanidine is sourced from PubChem (CID 111901243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).