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

C20H28N4O2 — CID 111064484

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
SMILESCOc1ccc(CN/C(N)=N/Cc2cccc(CN(C)C)c2)cc1OC
InChIInChI=1S/C20H28N4O2/c1-24(2)14-17-7-5-6-15(10-17)12-22-20(21)23-13-16-8-9-18(25-3)19(11-16)26-4/h5-11H,12-14H2,1-4H3,(H3,21,22,23)
InChIKeyOEUSSBLIGLLBCG-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.37
Rot. Bonds8

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

1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine (PubChem CID 111064484) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
PubChem CID111064484
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
SMILESCOc1ccc(CN/C(N)=N/Cc2cccc(CN(C)C)c2)cc1OC
InChIInChI=1S/C20H28N4O2/c1-24(2)14-17-7-5-6-15(10-17)12-22-20(21)23-13-16-8-9-18(25-3)19(11-16)26-4/h5-11H,12-14H2,1-4H3,(H3,21,22,23)
InChIKeyOEUSSBLIGLLBCG-UHFFFAOYSA-N
XLogP2.37
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.37
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-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064448
1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]guanidine
CID 111810530
3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-ethylbenzamide
CID 111071172
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
1-[(3,4-dimethoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)guanidine
CID 111023378
1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111087420
1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 111039094
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111215210
3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111058671
N-[3-[[[amino-[(3,4-dimethoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111046782
2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111045712
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111034463

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine (CID 111064484) is 1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine is COc1ccc(CN/C(N)=N/Cc2cccc(CN(C)C)c2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine?
The InChIKey is OEUSSBLIGLLBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-24(2)14-17-7-5-6-15(10-17)12-22-20(21)23-13-16-8-9-18(25-3)19(11-16)26-4/h5-11H,12-14H2,1-4H3,(H3,21,22,23).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine?
1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine has a molecular weight of 356.47 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111064484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).