2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C22H28IN5O3 — CID 111376697

IUPAC2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(-n2cccn2)cc1)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C22H27N5O3.HI/c1-23-22(24-14-16-6-8-18(9-7-16)27-11-5-10-26-27)25-15-17-12-19(28-2)21(30-4)20(13-17)29-3;/h5-13H,14-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyNOWICJPKQZYVOF-UHFFFAOYSA-N
MW537.40 g/mol
LogP3.38
Rot. Bonds8

About 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111376697) has the molecular formula C22H28IN5O3 and a molecular weight of 537.40 g/mol. Its IUPAC name is 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111376697
Molecular FormulaC22H28IN5O3
Molecular Weight537.40 g/mol
Exact Mass537.12
IUPAC Name2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(-n2cccn2)cc1)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C22H27N5O3.HI/c1-23-22(24-14-16-6-8-18(9-7-16)27-11-5-10-26-27)25-15-17-12-19(28-2)21(30-4)20(13-17)29-3;/h5-13H,14-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyNOWICJPKQZYVOF-UHFFFAOYSA-N
XLogP3.38
TPSA81.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.40
LogP ≤ 53.38
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111214279
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111250486
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863392
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863357
2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111244557
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111169302
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111605792
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377502
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111376697) is 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(-n2cccn2)cc1)NCc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is NOWICJPKQZYVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3.HI/c1-23-22(24-14-16-6-8-18(9-7-16)27-11-5-10-26-27)25-15-17-12-19(28-2)21(30-4)20(13-17)29-3;/h5-13H,14-15H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 537.40 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111376697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).