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

C20H28N4 — CID 111600356

IUPAC2-[3-[benzyl(methyl)amino]butyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CCC(C)N(C)Cc2ccccc2)c1
InChIInChI=1S/C20H28N4/c1-16-8-7-11-19(14-16)23-20(21)22-13-12-17(2)24(3)15-18-9-5-4-6-10-18/h4-11,14,17H,12-13,15H2,1-3H3,(H3,21,22,23)
InChIKeyCXOVGZWTIQVXHD-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.63
Rot. Bonds7

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

2-[3-[benzyl(methyl)amino]butyl]-1-(3-methylphenyl)guanidine (PubChem CID 111600356) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-[3-[benzyl(methyl)amino]butyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[3-[benzyl(methyl)amino]butyl]-1-(3-methylphenyl)guanidine
PubChem CID111600356
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name2-[3-[benzyl(methyl)amino]butyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CCC(C)N(C)Cc2ccccc2)c1
InChIInChI=1S/C20H28N4/c1-16-8-7-11-19(14-16)23-20(21)22-13-12-17(2)24(3)15-18-9-5-4-6-10-18/h4-11,14,17H,12-13,15H2,1-3H3,(H3,21,22,23)
InChIKeyCXOVGZWTIQVXHD-UHFFFAOYSA-N
XLogP3.63
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine
CID 111600358
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111810325
2-[3-[benzyl(methyl)amino]butyl]-1-ethylguanidine;hydroiodide
CID 111600361
2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111029219
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111059106
2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111096387
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine
CID 111821723
2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide
CID 111600325
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[3-[benzyl(methyl)amino]butyl]-1-(3-methylphenyl)guanidine (CID 111600356) is 2-[3-[benzyl(methyl)amino]butyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[3-[benzyl(methyl)amino]butyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[3-[benzyl(methyl)amino]butyl]-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/CCC(C)N(C)Cc2ccccc2)c1.
What is the InChIKey of 2-[3-[benzyl(methyl)amino]butyl]-1-(3-methylphenyl)guanidine?
The InChIKey is CXOVGZWTIQVXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4/c1-16-8-7-11-19(14-16)23-20(21)22-13-12-17(2)24(3)15-18-9-5-4-6-10-18/h4-11,14,17H,12-13,15H2,1-3H3,(H3,21,22,23).
What are the key properties of 2-[3-[benzyl(methyl)amino]butyl]-1-(3-methylphenyl)guanidine?
2-[3-[benzyl(methyl)amino]butyl]-1-(3-methylphenyl)guanidine has a molecular weight of 324.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(methyl)amino]butyl]-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 111600356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).