2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine

C20H28N4O — CID 111600358

IUPAC2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCC(C)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H28N4O/c1-16(24(2)15-17-7-5-4-6-8-17)13-14-22-20(21)23-18-9-11-19(25-3)12-10-18/h4-12,16H,13-15H2,1-3H3,(H3,21,22,23)
InChIKeyJFIKNJUFKZFAHU-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.33
Rot. Bonds8

About 2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine

2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine (PubChem CID 111600358) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine
PubChem CID111600358
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCC(C)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C20H28N4O/c1-16(24(2)15-17-7-5-4-6-8-17)13-14-22-20(21)23-18-9-11-19(25-3)12-10-18/h4-12,16H,13-15H2,1-3H3,(H3,21,22,23)
InChIKeyJFIKNJUFKZFAHU-UHFFFAOYSA-N
XLogP3.33
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[benzyl(methyl)amino]butyl]-1-phenylguanidine;hydroiodide
CID 111549332
2-[2-[benzyl(methyl)amino]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111078698
2-[3-[benzyl(methyl)amino]butyl]-1-(3-methylphenyl)guanidine
CID 111600356
2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine
CID 111034997
2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide
CID 111600361
1-(4-methoxyphenyl)-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096559
2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111810310
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide
CID 111600325
1-(4-methoxyphenyl)-2-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111072148
2-[3-[benzyl(methyl)amino]propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111035049
2-[2-(dimethylamino)-2-phenylethyl]-1-(4-methoxyphenyl)guanidine
CID 111026174

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine?
The IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine (CID 111600358) is 2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine?
The canonical SMILES for 2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine is COc1ccc(N/C(N)=N/CCC(C)N(C)Cc2ccccc2)cc1.
What is the InChIKey of 2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine?
The InChIKey is JFIKNJUFKZFAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-16(24(2)15-17-7-5-4-6-8-17)13-14-22-20(21)23-18-9-11-19(25-3)12-10-18/h4-12,16H,13-15H2,1-3H3,(H3,21,22,23).
What are the key properties of 2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine?
2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine has a molecular weight of 340.47 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine is sourced from PubChem (CID 111600358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).