2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine

C21H25N5O3 — CID 111073871

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
SMILESCOc1ccc(-n2ccc(CN/C(N)=N/Cc3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C21H25N5O3/c1-27-18-7-5-17(6-8-18)26-11-10-16(25-26)14-24-21(22)23-13-15-4-9-19(28-2)20(12-15)29-3/h4-12H,13-14H2,1-3H3,(H3,22,23,24)
InChIKeyIDCUJQNCBPVWIV-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.50
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine (PubChem CID 111073871) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
PubChem CID111073871
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
SMILESCOc1ccc(-n2ccc(CN/C(N)=N/Cc3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C21H25N5O3/c1-27-18-7-5-17(6-8-18)26-11-10-16(25-26)14-24-21(22)23-13-15-4-9-19(28-2)20(12-15)29-3/h4-12H,13-14H2,1-3H3,(H3,22,23,24)
InChIKeyIDCUJQNCBPVWIV-UHFFFAOYSA-N
XLogP2.50
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.50
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-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599317
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111202459
1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 111039094
2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111062702
2-[(3,4-dimethoxyphenyl)methyl]-1-[4-(4-methoxyphenyl)butyl]guanidine
CID 111975475
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111589898
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide
CID 111600738
1-cyclopropyl-2-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 110917611
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111066052
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045383
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111066051

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine (CID 111073871) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine is COc1ccc(-n2ccc(CN/C(N)=N/Cc3ccc(OC)c(OC)c3)n2)cc1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine?
The InChIKey is IDCUJQNCBPVWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-27-18-7-5-17(6-8-18)26-11-10-16(25-26)14-24-21(22)23-13-15-4-9-19(28-2)20(12-15)29-3/h4-12H,13-14H2,1-3H3,(H3,22,23,24).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine has a molecular weight of 395.46 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine is sourced from PubChem (CID 111073871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).