1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]guanidine

C22H28N6O2 — CID 111053221

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/Cc2ccc(-n3nc(C)cc3C)nc2)cc1OC
InChIInChI=1S/C22H28N6O2/c1-15-11-16(2)28(27-15)21-8-6-18(13-25-21)14-26-22(23)24-10-9-17-5-7-19(29-3)20(12-17)30-4/h5-8,11-13H,9-10,14H2,1-4H3,(H3,23,24,26)
InChIKeyGKOUOTJPPLDEMU-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.55
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]guanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111053221) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111053221
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/Cc2ccc(-n3nc(C)cc3C)nc2)cc1OC
InChIInChI=1S/C22H28N6O2/c1-15-11-16(2)28(27-15)21-8-6-18(13-25-21)14-26-22(23)24-10-9-17-5-7-19(29-3)20(12-17)30-4/h5-8,11-13H,9-10,14H2,1-4H3,(H3,23,24,26)
InChIKeyGKOUOTJPPLDEMU-UHFFFAOYSA-N
XLogP2.55
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.55
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

2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-propylguanidine;hydroiodide
CID 111053202
1-[(3,4-dimethoxyphenyl)methyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine
CID 111202538
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-hexylguanidine;hydroiodide
CID 111053216
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169791
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111590023
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine
CID 111067916
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110973491
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182114
2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763
1-butyl-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111150259
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053926

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]guanidine (CID 111053221) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]guanidine is COc1ccc(CCN/C(N)=N/Cc2ccc(-n3nc(C)cc3C)nc2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is GKOUOTJPPLDEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-15-11-16(2)28(27-15)21-8-6-18(13-25-21)14-26-22(23)24-10-9-17-5-7-19(29-3)20(12-17)30-4/h5-8,11-13H,9-10,14H2,1-4H3,(H3,23,24,26).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 408.51 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111053221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).