2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine

C21H29N3O — CID 111093695

IUPAC2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCCCOCc1ccccc1
InChIInChI=1S/C21H29N3O/c1-24(2)21(23-17-19-11-5-3-6-12-19)22-15-9-10-16-25-18-20-13-7-4-8-14-20/h3-8,11-14H,9-10,15-18H2,1-2H3,(H,22,23)
InChIKeyPEYHIRQWURKYDZ-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.69
Rot. Bonds9

About 2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine

2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine (PubChem CID 111093695) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine
PubChem CID111093695
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCCCOCc1ccccc1
InChIInChI=1S/C21H29N3O/c1-24(2)21(23-17-19-11-5-3-6-12-19)22-15-9-10-16-25-18-20-13-7-4-8-14-20/h3-8,11-14H,9-10,15-18H2,1-2H3,(H,22,23)
InChIKeyPEYHIRQWURKYDZ-UHFFFAOYSA-N
XLogP3.69
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
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-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine
CID 111099456
2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057756
2-benzyl-1,1-dimethyl-3-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029187
2-benzyl-1,1-dimethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035695
2-benzyl-3-[4-(diethylamino)butyl]-1,1-dimethylguanidine
CID 111060043
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 111492828
2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032058
2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine
CID 111054171
2-benzyl-1,1-dimethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111074992
3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine
CID 111085375
ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide
CID 111025673

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine (CID 111093695) is 2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine is CN(C)/C(=N\Cc1ccccc1)NCCCCOCc1ccccc1.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine?
The InChIKey is PEYHIRQWURKYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-24(2)21(23-17-19-11-5-3-6-12-19)22-15-9-10-16-25-18-20-13-7-4-8-14-20/h3-8,11-14H,9-10,15-18H2,1-2H3,(H,22,23).
What are the key properties of 2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine?
2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine has a molecular weight of 339.48 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine is sourced from PubChem (CID 111093695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).