2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine

C21H29N3O3 — CID 111975475

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine
SMILESCOc1ccc(CCCCN/C(N)=N/Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H29N3O3/c1-25-18-10-7-16(8-11-18)6-4-5-13-23-21(22)24-15-17-9-12-19(26-2)20(14-17)27-3/h7-12,14H,4-6,13,15H2,1-3H3,(H3,22,23,24)
InChIKeyQXWUFCDCBOHPJW-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.14
Rot. Bonds10

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine (PubChem CID 111975475) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine
PubChem CID111975475
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine
SMILESCOc1ccc(CCCCN/C(N)=N/Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H29N3O3/c1-25-18-10-7-16(8-11-18)6-4-5-13-23-21(22)24-15-17-9-12-19(26-2)20(14-17)27-3/h7-12,14H,4-6,13,15H2,1-3H3,(H3,22,23,24)
InChIKeyQXWUFCDCBOHPJW-UHFFFAOYSA-N
XLogP3.14
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]guanidine
CID 111812363
2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111098831
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111088338
2-(3,4-dimethoxyphenyl)-N-[4-(4-methoxyphenyl)butyl]acetamide
CID 110288813
1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 111039094
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111088266
1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(ethylsulfonylamino)propyl]guanidine
CID 111093519
methyl 6-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111029161
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111806327
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111098520

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine (CID 111975475) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine is COc1ccc(CCCCN/C(N)=N/Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine?
The InChIKey is QXWUFCDCBOHPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-25-18-10-7-16(8-11-18)6-4-5-13-23-21(22)24-15-17-9-12-19(26-2)20(14-17)27-3/h7-12,14H,4-6,13,15H2,1-3H3,(H3,22,23,24).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine has a molecular weight of 371.48 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine is sourced from PubChem (CID 111975475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).