2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

C20H36N6 — CID 111204454

IUPAC2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCc1cccnc1N1CCN(C)CC1)NC(C)CCC(C)C
InChIInChI=1S/C20H36N6/c1-16(2)8-9-17(3)24-20(21-4)23-15-18-7-6-10-22-19(18)26-13-11-25(5)12-14-26/h6-7,10,16-17H,8-9,11-15H2,1-5H3,(H2,21,23,24)
InChIKeyQRTRNMPLVBMREV-UHFFFAOYSA-N
MW360.55 g/mol
LogP2.32
Rot. Bonds7

About 2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111204454) has the molecular formula C20H36N6 and a molecular weight of 360.55 g/mol. Its IUPAC name is 2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111204454
Molecular FormulaC20H36N6
Molecular Weight360.55 g/mol
Exact Mass360.30
IUPAC Name2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCc1cccnc1N1CCN(C)CC1)NC(C)CCC(C)C
InChIInChI=1S/C20H36N6/c1-16(2)8-9-17(3)24-20(21-4)23-15-18-7-6-10-22-19(18)26-13-11-25(5)12-14-26/h6-7,10,16-17H,8-9,11-15H2,1-5H3,(H2,21,23,24)
InChIKeyQRTRNMPLVBMREV-UHFFFAOYSA-N
XLogP2.32
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine with MolForge

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Launch Full Analysis

Related Compounds

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
N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377155
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111957684
1-ethyl-3-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111173698
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111251561
2-methyl-1-(5-methylhexyl)-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111580276
1-(3-cyclohexylpropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111947619
1-[3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 110945604
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111684435
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268416

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (CID 111204454) is 2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is C/N=C(/NCc1cccnc1N1CCN(C)CC1)NC(C)CCC(C)C.
What is the InChIKey of 2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is QRTRNMPLVBMREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6/c1-16(2)8-9-17(3)24-20(21-4)23-15-18-7-6-10-22-19(18)26-13-11-25(5)12-14-26/h6-7,10,16-17H,8-9,11-15H2,1-5H3,(H2,21,23,24).
What are the key properties of 2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 360.55 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylhexan-2-yl)-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111204454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).