2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide

C21H39IN6 — CID 111086960

IUPAC2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/Cc1ccnc(N2CCN(CC)CC2)c1.I
InChIInChI=1S/C21H38N6.HI/c1-3-5-6-7-8-9-11-24-21(22)25-18-19-10-12-23-20(17-19)27-15-13-26(4-2)14-16-27;/h10,12,17H,3-9,11,13-16,18H2,1-2H3,(H3,22,24,25);1H
InChIKeyKFHZLEAHZCDOSV-UHFFFAOYSA-N
MW502.49 g/mol
LogP3.61
Rot. Bonds11

About 2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide

2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide (PubChem CID 111086960) has the molecular formula C21H39IN6 and a molecular weight of 502.49 g/mol. Its IUPAC name is 2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide
PubChem CID111086960
Molecular FormulaC21H39IN6
Molecular Weight502.49 g/mol
Exact Mass502.23
IUPAC Name2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/Cc1ccnc(N2CCN(CC)CC2)c1.I
InChIInChI=1S/C21H38N6.HI/c1-3-5-6-7-8-9-11-24-21(22)25-18-19-10-12-23-20(17-19)27-15-13-26(4-2)14-16-27;/h10,12,17H,3-9,11,13-16,18H2,1-2H3,(H3,22,24,25);1H
InChIKeyKFHZLEAHZCDOSV-UHFFFAOYSA-N
XLogP3.61
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-hexylguanidine
CID 111086967
1-hexyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111049024
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-hexylguanidine
CID 111161809
1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111086963
1-(3-ethoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111049036
2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-propylguanidine
CID 111061819
1-(3-ethoxypropyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041409
1-ethyl-3-pentyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111128304
2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111049009
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111397395
2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1-(2-phenylethyl)guanidine
CID 111049010
1-(3-morpholin-4-ylpropyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041217

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide?
The IUPAC name of 2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide (CID 111086960) is 2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide?
The canonical SMILES for 2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide is CCCCCCCCN/C(N)=N/Cc1ccnc(N2CCN(CC)CC2)c1.I.
What is the InChIKey of 2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide?
The InChIKey is KFHZLEAHZCDOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6.HI/c1-3-5-6-7-8-9-11-24-21(22)25-18-19-10-12-23-20(17-19)27-15-13-26(4-2)14-16-27;/h10,12,17H,3-9,11,13-16,18H2,1-2H3,(H3,22,24,25);1H.
What are the key properties of 2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide?
2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide has a molecular weight of 502.49 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-octylguanidine;hydroiodide is sourced from PubChem (CID 111086960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).