1-ethyl-3-(2-ethylhexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

C20H44IN5 — CID 111127760

IUPAC1-ethyl-3-(2-ethylhexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N/CC(C)CN1CCN(C)CC1)NCC.I
InChIInChI=1S/C20H43N5.HI/c1-6-9-10-19(7-2)16-23-20(21-8-3)22-15-18(4)17-25-13-11-24(5)12-14-25;/h18-19H,6-17H2,1-5H3,(H2,21,22,23);1H
InChIKeyKRODVROBOUJDEC-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.26
Rot. Bonds11

About 1-ethyl-3-(2-ethylhexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-3-(2-ethylhexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111127760) has the molecular formula C20H44IN5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 1-ethyl-3-(2-ethylhexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-ethylhexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111127760
Molecular FormulaC20H44IN5
Molecular Weight481.51 g/mol
Exact Mass481.26
IUPAC Name1-ethyl-3-(2-ethylhexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N/CC(C)CN1CCN(C)CC1)NCC.I
InChIInChI=1S/C20H43N5.HI/c1-6-9-10-19(7-2)16-23-20(21-8-3)22-15-18(4)17-25-13-11-24(5)12-14-25;/h18-19H,6-17H2,1-5H3,(H2,21,22,23);1H
InChIKeyKRODVROBOUJDEC-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-2-(2-ethylhexyl)-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111128126
1-ethyl-3-heptan-2-yl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111195874
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124980
1-(2,2-diphenylethyl)-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356841
1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111936878
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474056
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935992
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111678342
1-(2-ethylhexyl)-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111834724
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686759
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659673
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370148

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-ethylhexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-ethylhexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111127760) is 1-ethyl-3-(2-ethylhexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-ethylhexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-ethylhexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCCCC(CC)CN/C(=N/CC(C)CN1CCN(C)CC1)NCC.I.
What is the InChIKey of 1-ethyl-3-(2-ethylhexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is KRODVROBOUJDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N5.HI/c1-6-9-10-19(7-2)16-23-20(21-8-3)22-15-18(4)17-25-13-11-24(5)12-14-25;/h18-19H,6-17H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(2-ethylhexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-(2-ethylhexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 481.51 g/mol, XLogP of 3.26, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-ethylhexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111127760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).