1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

C23H32N6O — CID 109391048

IUPAC1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1cnn(C)c1)N(C)Cc1cc(C)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C23H32N6O/c1-17-13-20(18(2)29(17)21-7-9-22(30-6)10-8-21)16-27(4)23(24-3)25-12-11-19-14-26-28(5)15-19/h7-10,13-15H,11-12,16H2,1-6H3,(H,24,25)
InChIKeyXOCPVDWUXKLYFK-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.09
Rot. Bonds7

About 1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (PubChem CID 109391048) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
PubChem CID109391048
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1cnn(C)c1)N(C)Cc1cc(C)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C23H32N6O/c1-17-13-20(18(2)29(17)21-7-9-22(30-6)10-8-21)16-27(4)23(24-3)25-12-11-19-14-26-28(5)15-19/h7-10,13-15H,11-12,16H2,1-6H3,(H,24,25)
InChIKeyXOCPVDWUXKLYFK-UHFFFAOYSA-N
XLogP3.09
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289904
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111272644
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111293399
1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111984823
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111286428
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111410401
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296350
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methyl-3-prop-2-enylguanidine
CID 109391044
3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1-methylguanidine
CID 109391084
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111287421
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111296341
1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951173

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (CID 109391048) is 1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1cnn(C)c1)N(C)Cc1cc(C)n(-c2ccc(OC)cc2)c1C.
What is the InChIKey of 1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is XOCPVDWUXKLYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c1-17-13-20(18(2)29(17)21-7-9-22(30-6)10-8-21)16-27(4)23(24-3)25-12-11-19-14-26-28(5)15-19/h7-10,13-15H,11-12,16H2,1-6H3,(H,24,25).
What are the key properties of 1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 408.55 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 109391048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).