1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C22H32N4O4 — CID 111377825

IUPAC1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1ncc(C)c(OC)c1C
InChIInChI=1S/C22H32N4O4/c1-8-23-22(26-13-17-15(3)20(29-6)14(2)11-24-17)25-12-16-9-18(27-4)21(30-7)19(10-16)28-5/h9-11H,8,12-13H2,1-7H3,(H2,23,25,26)
InChIKeyADIMIDLQALEVGD-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.99
Rot. Bonds9

About 1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111377825) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111377825
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1ncc(C)c(OC)c1C
InChIInChI=1S/C22H32N4O4/c1-8-23-22(26-13-17-15(3)20(29-6)14(2)11-24-17)25-12-16-9-18(27-4)21(30-7)19(10-16)28-5/h9-11H,8,12-13H2,1-7H3,(H2,23,25,26)
InChIKeyADIMIDLQALEVGD-UHFFFAOYSA-N
XLogP2.99
TPSA86.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181574
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine
CID 111877573
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589737
1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111872131
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine
CID 111213459
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-propylguanidine
CID 111225861
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]guanidine
CID 111087513
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377752
1-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707971
1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111378079
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111378058
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111776033

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111377825) is 1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1ncc(C)c(OC)c1C.
What is the InChIKey of 1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is ADIMIDLQALEVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-8-23-22(26-13-17-15(3)20(29-6)14(2)11-24-17)25-12-16-9-18(27-4)21(30-7)19(10-16)28-5/h9-11H,8,12-13H2,1-7H3,(H2,23,25,26).
What are the key properties of 1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 416.52 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111377825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).