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

C19H42IN5 — CID 111128126

IUPAC1-ethyl-2-(2-ethylhexyl)-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCCCC(CC)C/N=C(\NCC)NCC(C)N1CCN(C)CC1.I
InChIInChI=1S/C19H41N5.HI/c1-6-9-10-18(7-2)16-22-19(20-8-3)21-15-17(4)24-13-11-23(5)12-14-24;/h17-18H,6-16H2,1-5H3,(H2,20,21,22);1H
InChIKeyBYWHOCFBDLZXEO-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.01
Rot. Bonds10

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

1-ethyl-2-(2-ethylhexyl)-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111128126) has the molecular formula C19H42IN5 and a molecular weight of 467.48 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethylhexyl)-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-ethylhexyl)-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111128126
Molecular FormulaC19H42IN5
Molecular Weight467.48 g/mol
Exact Mass467.25
IUPAC Name1-ethyl-2-(2-ethylhexyl)-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCCCC(CC)C/N=C(\NCC)NCC(C)N1CCN(C)CC1.I
InChIInChI=1S/C19H41N5.HI/c1-6-9-10-18(7-2)16-22-19(20-8-3)21-15-17(4)24-13-11-23(5)12-14-24;/h17-18H,6-16H2,1-5H3,(H2,20,21,22);1H
InChIKeyBYWHOCFBDLZXEO-UHFFFAOYSA-N
XLogP3.01
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.01
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-3-(2-ethylhexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111127760
1-ethyl-2-(2-ethylbutyl)-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111778316
1-butan-2-yl-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110944383
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111693387
2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111510314
1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111238743
1-(2-ethylhexyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111127583
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320017
1-ethyl-2-(2-ethylhexyl)-3-prop-2-ynylguanidine
CID 111127813
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673642
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-octan-2-ylguanidine
CID 111212869
1-ethyl-2-(2-ethylhexyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111127604

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethylhexyl)-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-ethylhexyl)-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111128126) is 1-ethyl-2-(2-ethylhexyl)-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-ethylhexyl)-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-ethylhexyl)-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCCCC(CC)C/N=C(\NCC)NCC(C)N1CCN(C)CC1.I.
What is the InChIKey of 1-ethyl-2-(2-ethylhexyl)-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is BYWHOCFBDLZXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N5.HI/c1-6-9-10-18(7-2)16-22-19(20-8-3)21-15-17(4)24-13-11-23(5)12-14-24;/h17-18H,6-16H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-(2-ethylhexyl)-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-(2-ethylhexyl)-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 467.48 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-ethylhexyl)-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111128126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).