1-[(2,4-dimethoxyphenyl)methyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine

C21H31N5O2 — CID 111296283

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\Cc1cccnc1N(C)C)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C21H31N5O2/c1-7-22-21(24-14-16-9-8-12-23-20(16)25(2)3)26(4)15-17-10-11-18(27-5)13-19(17)28-6/h8-13H,7,14-15H2,1-6H3,(H,22,24)
InChIKeyGVPURSMOLHFDHC-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.76
Rot. Bonds8

About 1-[(2,4-dimethoxyphenyl)methyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine

1-[(2,4-dimethoxyphenyl)methyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine (PubChem CID 111296283) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine
PubChem CID111296283
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\Cc1cccnc1N(C)C)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C21H31N5O2/c1-7-22-21(24-14-16-9-8-12-23-20(16)25(2)3)26(4)15-17-10-11-18(27-5)13-19(17)28-6/h8-13H,7,14-15H2,1-6H3,(H,22,24)
InChIKeyGVPURSMOLHFDHC-UHFFFAOYSA-N
XLogP2.76
TPSA62.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine
CID 111297281
1-benzyl-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 110950565
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine
CID 111296567
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine
CID 111297491
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111297488
1-[(2,4-dimethoxyphenyl)methyl]-2-(3-ethoxypropyl)-3-ethyl-1-methylguanidine
CID 111296071
methyl 3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111297238
2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410504
1-[(2,4-dimethoxyphenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine
CID 111297193
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
CID 111296863
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111296545
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111980234

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine (CID 111296283) is 1-[(2,4-dimethoxyphenyl)methyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine is CCN/C(=N\Cc1cccnc1N(C)C)N(C)Cc1ccc(OC)cc1OC.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine?
The InChIKey is GVPURSMOLHFDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-7-22-21(24-14-16-9-8-12-23-20(16)25(2)3)26(4)15-17-10-11-18(27-5)13-19(17)28-6/h8-13H,7,14-15H2,1-6H3,(H,22,24).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine?
1-[(2,4-dimethoxyphenyl)methyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine has a molecular weight of 385.51 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine is sourced from PubChem (CID 111296283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).