1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine

C22H32N4O3 — CID 111781146

IUPAC1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESC/N=C(\NCC(C)N(C)Cc1ccccc1)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H32N4O3/c1-16(26(3)15-17-10-8-7-9-11-17)14-24-22(23-2)25-18-12-19(27-4)21(29-6)20(13-18)28-5/h7-13,16H,14-15H2,1-6H3,(H2,23,24,25)
InChIKeyXPXPLQXRIHTSGW-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.22
Rot. Bonds9

About 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine

1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine (PubChem CID 111781146) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine.

Molecular Properties

Compound Name1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
PubChem CID111781146
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
SMILESC/N=C(\NCC(C)N(C)Cc1ccccc1)Nc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H32N4O3/c1-16(26(3)15-17-10-8-7-9-11-17)14-24-22(23-2)25-18-12-19(27-4)21(29-6)20(13-18)28-5/h7-13,16H,14-15H2,1-6H3,(H2,23,24,25)
InChIKeyXPXPLQXRIHTSGW-UHFFFAOYSA-N
XLogP3.22
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111781183
1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111780408
1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111782695
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
CID 111792523
1-(2-benzylsulfinylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
CID 111761191
1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473675
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111719082
1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine
CID 111779446
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111010947
1-[2-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111785660
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376920
1-[2-[benzyl(methyl)amino]ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111683108

Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine?
The IUPAC name of 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine (CID 111781146) is 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine.
What is the SMILES notation for 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine?
The canonical SMILES for 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine is C/N=C(\NCC(C)N(C)Cc1ccccc1)Nc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine?
The InChIKey is XPXPLQXRIHTSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-16(26(3)15-17-10-8-7-9-11-17)14-24-22(23-2)25-18-12-19(27-4)21(29-6)20(13-18)28-5/h7-13,16H,14-15H2,1-6H3,(H2,23,24,25).
What are the key properties of 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine?
1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine has a molecular weight of 400.52 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine is sourced from PubChem (CID 111781146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).