1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

C21H30N6O — CID 111251561

IUPAC1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1cccnc1N1CCN(C)CC1
InChIInChI=1S/C21H30N6O/c1-22-21(24-15-17-6-4-8-19(14-17)28-3)25-16-18-7-5-9-23-20(18)27-12-10-26(2)11-13-27/h4-9,14H,10-13,15-16H2,1-3H3,(H2,22,24,25)
InChIKeyLKGPQDWLIMFTIM-UHFFFAOYSA-N
MW382.51 g/mol
LogP1.71
Rot. Bonds6

About 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111251561) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111251561
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1cccnc1N1CCN(C)CC1
InChIInChI=1S/C21H30N6O/c1-22-21(24-15-17-6-4-8-19(14-17)28-3)25-16-18-7-5-9-23-20(18)27-12-10-26(2)11-13-27/h4-9,14H,10-13,15-16H2,1-3H3,(H2,22,24,25)
InChIKeyLKGPQDWLIMFTIM-UHFFFAOYSA-N
XLogP1.71
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 51.71
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

2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268416
4-(3-methoxyphenyl)-N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111291180
1-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111249662
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111685667
1-(2,2-diphenylethyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111356926
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893585
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111866017
1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111177163
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111957684
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111250121
2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111204454
1-[(2-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216424

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (CID 111251561) is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is C/N=C(\NCc1cccc(OC)c1)NCc1cccnc1N1CCN(C)CC1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is LKGPQDWLIMFTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-22-21(24-15-17-6-4-8-19(14-17)28-3)25-16-18-7-5-9-23-20(18)27-12-10-26(2)11-13-27/h4-9,14H,10-13,15-16H2,1-3H3,(H2,22,24,25).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 382.51 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111251561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).