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

C19H42IN5O2 — CID 111693387

IUPAC1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCCCOCCOCCN/C(=N/CC(C)N1CCN(C)CC1)NCC.I
InChIInChI=1S/C19H41N5O2.HI/c1-5-7-13-25-15-16-26-14-8-21-19(20-6-2)22-17-18(3)24-11-9-23(4)10-12-24;/h18H,5-17H2,1-4H3,(H2,20,21,22);1H
InChIKeyFRBJPIBWLVJLSG-UHFFFAOYSA-N
MW499.48 g/mol
LogP1.63
Rot. Bonds13

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

1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111693387) has the molecular formula C19H42IN5O2 and a molecular weight of 499.48 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111693387
Molecular FormulaC19H42IN5O2
Molecular Weight499.48 g/mol
Exact Mass499.24
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCCCOCCOCCN/C(=N/CC(C)N1CCN(C)CC1)NCC.I
InChIInChI=1S/C19H41N5O2.HI/c1-5-7-13-25-15-16-26-14-8-21-19(20-6-2)22-17-18(3)24-11-9-23(4)10-12-24;/h18H,5-17H2,1-4H3,(H2,20,21,22);1H
InChIKeyFRBJPIBWLVJLSG-UHFFFAOYSA-N
XLogP1.63
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-butoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111238743
1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111221905
1-(3-butoxypropyl)-3-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111240905
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471232
1-(3-cyclopentylpropyl)-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111946488
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111693042
1-(3-ethoxypropyl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111222336
1-butyl-3-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111149681
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371426
1-butan-2-yl-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110944383
1-(3-butoxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180120
1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111760388

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111693387) is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCCCOCCOCCN/C(=N/CC(C)N1CCN(C)CC1)NCC.I.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is FRBJPIBWLVJLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N5O2.HI/c1-5-7-13-25-15-16-26-14-8-21-19(20-6-2)22-17-18(3)24-11-9-23(4)10-12-24;/h18H,5-17H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 499.48 g/mol, XLogP of 1.63, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111693387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).