1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine

C25H33N5O2 — CID 111298247

IUPAC1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine
SMILESCCOc1ccc(C(C)N/C(=N/C)NCc2cnn(Cc3ccccc3)c2)cc1OCC
InChIInChI=1S/C25H33N5O2/c1-5-31-23-13-12-22(14-24(23)32-6-2)19(3)29-25(26-4)27-15-21-16-28-30(18-21)17-20-10-8-7-9-11-20/h7-14,16,18-19H,5-6,15,17H2,1-4H3,(H2,26,27,29)
InChIKeyOXIZYYFNYXDBGN-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.16
Rot. Bonds10

About 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine

1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111298247) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111298247
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine
SMILESCCOc1ccc(C(C)N/C(=N/C)NCc2cnn(Cc3ccccc3)c2)cc1OCC
InChIInChI=1S/C25H33N5O2/c1-5-31-23-13-12-22(14-24(23)32-6-2)19(3)29-25(26-4)27-15-21-16-28-30(18-21)17-20-10-8-7-9-11-20/h7-14,16,18-19H,5-6,15,17H2,1-4H3,(H2,26,27,29)
InChIKeyOXIZYYFNYXDBGN-UHFFFAOYSA-N
XLogP4.16
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.16
H-Bond Donors ≤ 52
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-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111127321
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111298070
3-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111298202
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111297736
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111298249
1-[(3-cyanophenyl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111297512
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111297987
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111297842
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111297747
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111297983
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111298190
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111297890

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine (CID 111298247) is 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine is CCOc1ccc(C(C)N/C(=N/C)NCc2cnn(Cc3ccccc3)c2)cc1OCC.
What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is OXIZYYFNYXDBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-5-31-23-13-12-22(14-24(23)32-6-2)19(3)29-25(26-4)27-15-21-16-28-30(18-21)17-20-10-8-7-9-11-20/h7-14,16,18-19H,5-6,15,17H2,1-4H3,(H2,26,27,29).
What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine?
1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 435.57 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111298247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).