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

C24H36N4O3 — CID 111719082

IUPAC1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCC(C)N(C)Cc1ccccc1)NCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C24H36N4O3/c1-18(28(3)17-19-10-8-7-9-11-19)12-13-26-24(25-2)27-16-20-14-22(30-5)23(31-6)15-21(20)29-4/h7-11,14-15,18H,12-13,16-17H2,1-6H3,(H2,25,26,27)
InChIKeyRHOHDEZONMDVJK-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.29
Rot. Bonds11

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

1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111719082) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111719082
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCCC(C)N(C)Cc1ccccc1)NCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C24H36N4O3/c1-18(28(3)17-19-10-8-7-9-11-19)12-13-26-24(25-2)27-16-20-14-22(30-5)23(31-6)15-21(20)29-4/h7-11,14-15,18H,12-13,16-17H2,1-6H3,(H2,25,26,27)
InChIKeyRHOHDEZONMDVJK-UHFFFAOYSA-N
XLogP3.29
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.29
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

1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
CID 111719214
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[benzyl(methyl)amino]butyl]-2-methylguanidine
CID 111719378
methyl 3-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111719631
1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide
CID 86778179
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111718990
1-[3-[benzyl(methyl)amino]butyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111719389
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111719052
1-[3-[benzyl(methyl)amino]butyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111836689
2-methyl-1-(4-phenylbutan-2-yl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111171712
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111719845
4-[[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111719828
1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
CID 111719763

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine (CID 111719082) is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(\NCCC(C)N(C)Cc1ccccc1)NCc1cc(OC)c(OC)cc1OC.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is RHOHDEZONMDVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-18(28(3)17-19-10-8-7-9-11-19)12-13-26-24(25-2)27-16-20-14-22(30-5)23(31-6)15-21(20)29-4/h7-11,14-15,18H,12-13,16-17H2,1-6H3,(H2,25,26,27).
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 428.58 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111719082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).