1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine

C21H30N4O2 — CID 111056423

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CC(C)N(C)c2ccccc2)cc1OC
InChIInChI=1S/C21H30N4O2/c1-16(25(2)18-8-6-5-7-9-18)15-24-21(22)23-13-12-17-10-11-19(26-3)20(14-17)27-4/h5-11,14,16H,12-13,15H2,1-4H3,(H3,22,23,24)
InChIKeyDFQZVEJUHGIXOK-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.68
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine (PubChem CID 111056423) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine
PubChem CID111056423
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/CC(C)N(C)c2ccccc2)cc1OC
InChIInChI=1S/C21H30N4O2/c1-16(25(2)18-8-6-5-7-9-18)15-24-21(22)23-13-12-17-10-11-19(26-3)20(14-17)27-4/h5-11,14,16H,12-13,15H2,1-4H3,(H3,22,23,24)
InChIKeyDFQZVEJUHGIXOK-UHFFFAOYSA-N
XLogP2.68
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111099797
1-butyl-2-[2-(N-methylanilino)propyl]guanidine
CID 111056401
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111029925
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111078594
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111096328
2-[2-(2-bromophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111752735
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111074128
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine
CID 111029334
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029765
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111815995
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111034463
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine (CID 111056423) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine is COc1ccc(CCN/C(N)=N/CC(C)N(C)c2ccccc2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine?
The InChIKey is DFQZVEJUHGIXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-16(25(2)18-8-6-5-7-9-18)15-24-21(22)23-13-12-17-10-11-19(26-3)20(14-17)27-4/h5-11,14,16H,12-13,15H2,1-4H3,(H3,22,23,24).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine has a molecular weight of 370.50 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine is sourced from PubChem (CID 111056423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).