2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine

C21H29N3O2 — CID 111099456

IUPAC2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine
SMILESCOc1ccc(COCCCN/C(=N/Cc2ccccc2)N(C)C)cc1
InChIInChI=1S/C21H29N3O2/c1-24(2)21(23-16-18-8-5-4-6-9-18)22-14-7-15-26-17-19-10-12-20(25-3)13-11-19/h4-6,8-13H,7,14-17H2,1-3H3,(H,22,23)
InChIKeyAANWHRBOYYHILH-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.31
Rot. Bonds9

About 2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine

2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine (PubChem CID 111099456) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine
PubChem CID111099456
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine
SMILESCOc1ccc(COCCCN/C(=N/Cc2ccccc2)N(C)C)cc1
InChIInChI=1S/C21H29N3O2/c1-24(2)21(23-16-18-8-5-4-6-9-18)22-14-7-15-26-17-19-10-12-20(25-3)13-11-19/h4-6,8-13H,7,14-17H2,1-3H3,(H,22,23)
InChIKeyAANWHRBOYYHILH-UHFFFAOYSA-N
XLogP3.31
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
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

2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111093695
2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057756
2-benzyl-1,1-dimethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035695
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111272312
2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine
CID 111067522
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136419
2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine
CID 111085135
2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine
CID 111054171
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-1,1-dimethyl-3-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029187
2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 111492828

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine?
The IUPAC name of 2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine (CID 111099456) is 2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine is COc1ccc(COCCCN/C(=N/Cc2ccccc2)N(C)C)cc1.
What is the InChIKey of 2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine?
The InChIKey is AANWHRBOYYHILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-24(2)21(23-16-18-8-5-4-6-9-18)22-14-7-15-26-17-19-10-12-20(25-3)13-11-19/h4-6,8-13H,7,14-17H2,1-3H3,(H,22,23).
What are the key properties of 2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine?
2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine has a molecular weight of 355.48 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine is sourced from PubChem (CID 111099456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).