1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine;hydroiodide

C20H44IN5 — CID 111212368

IUPAC1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N/CC(C)N1CCN(CC)CC1)NCC.I
InChIInChI=1S/C20H43N5.HI/c1-6-9-10-11-12-18(4)23-20(21-7-2)22-17-19(5)25-15-13-24(8-3)14-16-25;/h18-19H,6-17H2,1-5H3,(H2,21,22,23);1H
InChIKeyVVYVVWGIVLNHTL-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.54
Rot. Bonds11

About 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine;hydroiodide

1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine;hydroiodide (PubChem CID 111212368) has the molecular formula C20H44IN5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine;hydroiodide
PubChem CID111212368
Molecular FormulaC20H44IN5
Molecular Weight481.51 g/mol
Exact Mass481.26
IUPAC Name1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N/CC(C)N1CCN(CC)CC1)NCC.I
InChIInChI=1S/C20H43N5.HI/c1-6-9-10-11-12-18(4)23-20(21-7-2)22-17-19(5)25-15-13-24(8-3)14-16-25;/h18-19H,6-17H2,1-5H3,(H2,21,22,23);1H
InChIKeyVVYVVWGIVLNHTL-UHFFFAOYSA-N
XLogP3.54
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-hexylguanidine
CID 111161545
1-ethyl-3-heptan-2-yl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111195780
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-octan-2-ylguanidine
CID 111212487
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943250
1-butan-2-yl-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110944383
1-ethyl-3-heptan-2-yl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111195874
1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111222336
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylcyclohexyl)guanidine
CID 111255723
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343669
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide
CID 111212512
1-(3-cyclopentylpropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine
CID 111946897
1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212460

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine;hydroiodide (CID 111212368) is 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine;hydroiodide is CCCCCCC(C)N/C(=N/CC(C)N1CCN(CC)CC1)NCC.I.
What is the InChIKey of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine;hydroiodide?
The InChIKey is VVYVVWGIVLNHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N5.HI/c1-6-9-10-11-12-18(4)23-20(21-7-2)22-17-19(5)25-15-13-24(8-3)14-16-25;/h18-19H,6-17H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine;hydroiodide?
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine;hydroiodide has a molecular weight of 481.51 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111212368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).