2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

C25H44IN7 — CID 111292642

IUPAC2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCN(C)CC2)nc1)NCC1(N2CCCCC2)CCCCC1.I
InChIInChI=1S/C25H43N7.HI/c1-26-24(29-21-25(11-5-3-6-12-25)32-13-7-4-8-14-32)28-20-22-9-10-23(27-19-22)31-17-15-30(2)16-18-31;/h9-10,19H,3-8,11-18,20-21H2,1-2H3,(H2,26,28,29);1H
InChIKeyFSEAJXPAVNETHV-UHFFFAOYSA-N
MW569.58 g/mol
LogP3.31
Rot. Bonds6

About 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111292642) has the molecular formula C25H44IN7 and a molecular weight of 569.58 g/mol. Its IUPAC name is 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111292642
Molecular FormulaC25H44IN7
Molecular Weight569.58 g/mol
Exact Mass569.27
IUPAC Name2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCN(C)CC2)nc1)NCC1(N2CCCCC2)CCCCC1.I
InChIInChI=1S/C25H43N7.HI/c1-26-24(29-21-25(11-5-3-6-12-25)32-13-7-4-8-14-32)28-20-22-9-10-23(27-19-22)31-17-15-30(2)16-18-31;/h9-10,19H,3-8,11-18,20-21H2,1-2H3,(H2,26,28,29);1H
InChIKeyFSEAJXPAVNETHV-UHFFFAOYSA-N
XLogP3.31
TPSA59.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.58
LogP ≤ 53.31
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111004365
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411252
1-benzyl-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110954761
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111937438
1-cyclopentyl-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110992552
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine
CID 111180921
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497487
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003158
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111177135
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471963
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111843381
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111648775

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111292642) is 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(N2CCN(C)CC2)nc1)NCC1(N2CCCCC2)CCCCC1.I.
What is the InChIKey of 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is FSEAJXPAVNETHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N7.HI/c1-26-24(29-21-25(11-5-3-6-12-25)32-13-7-4-8-14-32)28-20-22-9-10-23(27-19-22)31-17-15-30(2)16-18-31;/h9-10,19H,3-8,11-18,20-21H2,1-2H3,(H2,26,28,29);1H.
What are the key properties of 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 569.58 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111292642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).