2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine

C21H30N4O2 — CID 111027998

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCOc1ccc(C(C/N=C(\N)Nc2ccc(C)c(C)c2)N(C)C)cc1OC
InChIInChI=1S/C21H30N4O2/c1-14-7-9-17(11-15(14)2)24-21(22)23-13-18(25(3)4)16-8-10-19(26-5)20(12-16)27-6/h7-12,18H,13H2,1-6H3,(H3,22,23,24)
InChIKeyGNENXRUTOHMCHS-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.35
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine

2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine (PubChem CID 111027998) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine
PubChem CID111027998
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCOc1ccc(C(C/N=C(\N)Nc2ccc(C)c(C)c2)N(C)C)cc1OC
InChIInChI=1S/C21H30N4O2/c1-14-7-9-17(11-15(14)2)24-21(22)23-13-18(25(3)4)16-8-10-19(26-5)20(12-16)27-6/h7-12,18H,13H2,1-6H3,(H3,22,23,24)
InChIKeyGNENXRUTOHMCHS-UHFFFAOYSA-N
XLogP3.35
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.35
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

2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111056501
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine
CID 110884502
1-(3,4-dimethoxyphenyl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine
CID 111028912
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111027269
1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine
CID 111800614
2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111757672
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111073241
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111073266
1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111803076
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111074128
2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111757705
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111029410

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine (CID 111027998) is 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine is COc1ccc(C(C/N=C(\N)Nc2ccc(C)c(C)c2)N(C)C)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine?
The InChIKey is GNENXRUTOHMCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-14-7-9-17(11-15(14)2)24-21(22)23-13-18(25(3)4)16-8-10-19(26-5)20(12-16)27-6/h7-12,18H,13H2,1-6H3,(H3,22,23,24).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine?
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine has a molecular weight of 370.50 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine is sourced from PubChem (CID 111027998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).