2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-octylguanidine;hydroiodide

C19H42IN5 — CID 111070427

IUPAC2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/CC(C)CN1CCN(CC)CC1.I
InChIInChI=1S/C19H41N5.HI/c1-4-6-7-8-9-10-11-21-19(20)22-16-18(3)17-24-14-12-23(5-2)13-15-24;/h18H,4-17H2,1-3H3,(H3,20,21,22);1H
InChIKeyAUQLBTKBEXXWSQ-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.14
Rot. Bonds12

About 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-octylguanidine;hydroiodide

2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-octylguanidine;hydroiodide (PubChem CID 111070427) has the molecular formula C19H42IN5 and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-octylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-octylguanidine;hydroiodide
PubChem CID111070427
Molecular FormulaC19H42IN5
Molecular Weight467.48 g/mol
Exact Mass467.25
IUPAC Name2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-octylguanidine;hydroiodide
SMILESCCCCCCCCN/C(N)=N/CC(C)CN1CCN(CC)CC1.I
InChIInChI=1S/C19H41N5.HI/c1-4-6-7-8-9-10-11-21-19(20)22-16-18(3)17-24-14-12-23(5-2)13-15-24;/h18H,4-17H2,1-3H3,(H3,20,21,22);1H
InChIKeyAUQLBTKBEXXWSQ-UHFFFAOYSA-N
XLogP3.14
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.14
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

2-(2-methyl-3-morpholin-4-ylpropyl)-1-octylguanidine;hydroiodide
CID 111802229
2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110927369
2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-propylguanidine;hydroiodide
CID 111070313
1-(3-ethoxypropyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111070337
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161790
1-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 62991694
1-(3-methylbutyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070218
2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-phenylguanidine
CID 110927374
1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111070455
1-hexyl-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111041494
1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127335
2-[2-(4-ethylpiperazin-1-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111056058

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-octylguanidine;hydroiodide?
The IUPAC name of 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-octylguanidine;hydroiodide (CID 111070427) is 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-octylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-octylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-octylguanidine;hydroiodide is CCCCCCCCN/C(N)=N/CC(C)CN1CCN(CC)CC1.I.
What is the InChIKey of 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-octylguanidine;hydroiodide?
The InChIKey is AUQLBTKBEXXWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N5.HI/c1-4-6-7-8-9-10-11-21-19(20)22-16-18(3)17-24-14-12-23(5-2)13-15-24;/h18H,4-17H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-octylguanidine;hydroiodide?
2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-octylguanidine;hydroiodide has a molecular weight of 467.48 g/mol, XLogP of 3.14, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-octylguanidine;hydroiodide is sourced from PubChem (CID 111070427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).