1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine

C22H30N6O2 — CID 111182746

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NCc1ccc(OC)cc1
InChIInChI=1S/C22H30N6O2/c1-23-22(26-17-18-6-8-19(30-2)9-7-18)25-12-10-21(29)28-15-13-27(14-16-28)20-5-3-4-11-24-20/h3-9,11H,10,12-17H2,1-2H3,(H2,23,25,26)
InChIKeyWQHXIWFGORCOAQ-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.49
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111182746) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID111182746
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NCc1ccc(OC)cc1
InChIInChI=1S/C22H30N6O2/c1-23-22(26-17-18-6-8-19(30-2)9-7-18)25-12-10-21(29)28-15-13-27(14-16-28)20-5-3-4-11-24-20/h3-9,11H,10,12-17H2,1-2H3,(H2,23,25,26)
InChIKeyWQHXIWFGORCOAQ-UHFFFAOYSA-N
XLogP1.49
TPSA82.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.49
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-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111233384
2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421143
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111845287
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111170644
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111233422
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325503
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111686247
2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172236
2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111676657
2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 110953404
N-[[4-(2-methoxyethoxy)phenyl]methyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219894
1-(2-ethylhexyl)-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111127882

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111182746) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine is C/N=C(/NCCC(=O)N1CCN(c2ccccn2)CC1)NCc1ccc(OC)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is WQHXIWFGORCOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-23-22(26-17-18-6-8-19(30-2)9-7-18)25-12-10-21(29)28-15-13-27(14-16-28)20-5-3-4-11-24-20/h3-9,11H,10,12-17H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 410.52 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111182746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).