1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C25H31N5O2 — CID 111863392

IUPAC1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESC=CCc1cc(CN/C(=N/C)NCCc2ccc(-n3cccn3)cc2)cc(OC)c1OC
InChIInChI=1S/C25H31N5O2/c1-5-7-21-16-20(17-23(31-3)24(21)32-4)18-28-25(26-2)27-14-12-19-8-10-22(11-9-19)30-15-6-13-29-30/h5-6,8-11,13,15-17H,1,7,12,14,18H2,2-4H3,(H2,26,27,28)
InChIKeyNGCLJWIBVQRHIS-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.53
Rot. Bonds10

About 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 111863392) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID111863392
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESC=CCc1cc(CN/C(=N/C)NCCc2ccc(-n3cccn3)cc2)cc(OC)c1OC
InChIInChI=1S/C25H31N5O2/c1-5-7-21-16-20(17-23(31-3)24(21)32-4)18-28-25(26-2)27-14-12-19-8-10-22(11-9-19)30-15-6-13-29-30/h5-6,8-11,13,15-17H,1,7,12,14,18H2,2-4H3,(H2,26,27,28)
InChIKeyNGCLJWIBVQRHIS-UHFFFAOYSA-N
XLogP3.53
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.53
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864194
2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376697
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111214279
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863357
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111169302
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863959
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863795
1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine
CID 110953464
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111339674
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227752
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217482

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 111863392) is 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is C=CCc1cc(CN/C(=N/C)NCCc2ccc(-n3cccn3)cc2)cc(OC)c1OC.
What is the InChIKey of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is NGCLJWIBVQRHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-5-7-21-16-20(17-23(31-3)24(21)32-4)18-28-25(26-2)27-14-12-19-8-10-22(11-9-19)30-15-6-13-29-30/h5-6,8-11,13,15-17H,1,7,12,14,18H2,2-4H3,(H2,26,27,28).
What are the key properties of 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 433.56 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 111863392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).