2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine

C17H30N6 — CID 111180921

IUPAC2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(N2CCN(C)CC2)nc1)NCC(C)C
InChIInChI=1S/C17H30N6/c1-14(2)11-20-17(18-3)21-13-15-5-6-16(19-12-15)23-9-7-22(4)8-10-23/h5-6,12,14H,7-11,13H2,1-4H3,(H2,18,20,21)
InChIKeyLMQIVWDXJPAAND-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.15
Rot. Bonds5

About 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine

2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine (PubChem CID 111180921) has the molecular formula C17H30N6 and a molecular weight of 318.47 g/mol. Its IUPAC name is 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine
PubChem CID111180921
Molecular FormulaC17H30N6
Molecular Weight318.47 g/mol
Exact Mass318.25
IUPAC Name2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine
SMILESC/N=C(/NCc1ccc(N2CCN(C)CC2)nc1)NCC(C)C
InChIInChI=1S/C17H30N6/c1-14(2)11-20-17(18-3)21-13-15-5-6-16(19-12-15)23-9-7-22(4)8-10-23/h5-6,12,14H,7-11,13H2,1-4H3,(H2,18,20,21)
InChIKeyLMQIVWDXJPAAND-UHFFFAOYSA-N
XLogP1.15
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.15
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'}

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Related Compounds

1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111937438
1-benzyl-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110954761
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111936924
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471963
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111177135
N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111875213
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411252
1-cyclopentyl-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110992552
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111648775
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111843381
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 109428973
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109428972

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine (CID 111180921) is 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine is C/N=C(/NCc1ccc(N2CCN(C)CC2)nc1)NCC(C)C.
What is the InChIKey of 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine?
The InChIKey is LMQIVWDXJPAAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6/c1-14(2)11-20-17(18-3)21-13-15-5-6-16(19-12-15)23-9-7-22(4)8-10-23/h5-6,12,14H,7-11,13H2,1-4H3,(H2,18,20,21).
What are the key properties of 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine?
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine has a molecular weight of 318.47 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine is sourced from PubChem (CID 111180921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).