1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine

C21H30N4O3 — CID 111100951

IUPAC1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(OCCCN(C)C)cc2)cc1OC
InChIInChI=1S/C21H30N4O3/c1-25(2)12-5-13-28-18-9-6-16(7-10-18)15-23-21(22)24-17-8-11-19(26-3)20(14-17)27-4/h6-11,14H,5,12-13,15H2,1-4H3,(H3,22,23,24)
InChIKeyMSJPMHDKCHHHHZ-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.96
Rot. Bonds10

About 1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine

1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine (PubChem CID 111100951) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine
PubChem CID111100951
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(OCCCN(C)C)cc2)cc1OC
InChIInChI=1S/C21H30N4O3/c1-25(2)12-5-13-28-18-9-6-16(7-10-18)15-23-21(22)24-17-8-11-19(26-3)20(14-17)27-4/h6-11,14H,5,12-13,15H2,1-4H3,(H3,22,23,24)
InChIKeyMSJPMHDKCHHHHZ-UHFFFAOYSA-N
XLogP2.96
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]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-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111100919
1-(3,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808554
1-(3-chloro-4-methoxyphenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111053032
2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111045467
1-(3,4-dimethoxyphenyl)-2-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111061059
2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111052985
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111100906
2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111066621
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111032388
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111034023
1-(3,4-dimethoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079878

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine (CID 111100951) is 1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine is COc1ccc(N/C(N)=N/Cc2ccc(OCCCN(C)C)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine?
The InChIKey is MSJPMHDKCHHHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-25(2)12-5-13-28-18-9-6-16(7-10-18)15-23-21(22)24-17-8-11-19(26-3)20(14-17)27-4/h6-11,14H,5,12-13,15H2,1-4H3,(H3,22,23,24).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine has a molecular weight of 386.50 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]guanidine is sourced from PubChem (CID 111100951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).