1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide

C17H38IN5O — CID 111222336

IUPAC1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)NCCCOCC.I
InChIInChI=1S/C17H37N5O.HI/c1-5-18-17(19-9-8-14-23-7-3)20-15-16(4)22-12-10-21(6-2)11-13-22;/h16H,5-15H2,1-4H3,(H2,18,19,20);1H
InChIKeyVZCUROMVENHTNB-UHFFFAOYSA-N
MW455.43 g/mol
LogP1.61
Rot. Bonds10

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

1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111222336) has the molecular formula C17H38IN5O and a molecular weight of 455.43 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111222336
Molecular FormulaC17H38IN5O
Molecular Weight455.43 g/mol
Exact Mass455.21
IUPAC Name1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCN(CC)CC1)NCCCOCC.I
InChIInChI=1S/C17H37N5O.HI/c1-5-18-17(19-9-8-14-23-7-3)20-15-16(4)22-12-10-21(6-2)11-13-22;/h16H,5-15H2,1-4H3,(H2,18,19,20);1H
InChIKeyVZCUROMVENHTNB-UHFFFAOYSA-N
XLogP1.61
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 51.61
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

1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111221905
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943250
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-hexylguanidine
CID 111161545
1-(3-cyclopentylpropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine
CID 111946897
1-(3-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111238743
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111409982
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343669
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111693387
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222579
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111221856
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170502
1-butyl-3-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111149681

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111222336) is 1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCN(CC)CC1)NCCCOCC.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is VZCUROMVENHTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5O.HI/c1-5-18-17(19-9-8-14-23-7-3)20-15-16(4)22-12-10-21(6-2)11-13-22;/h16H,5-15H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 455.43 g/mol, XLogP of 1.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111222336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).