2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide

C18H32IN3O2 — CID 111339946

IUPAC2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCCCOCC/N=C(\NCC)NCCc1ccccc1OC.I
InChIInChI=1S/C18H31N3O2.HI/c1-4-6-14-23-15-13-21-18(19-5-2)20-12-11-16-9-7-8-10-17(16)22-3;/h7-10H,4-6,11-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyYTCDGPGAUYGFEU-UHFFFAOYSA-N
MW449.38 g/mol
LogP3.23
Rot. Bonds11

About 2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide

2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111339946) has the molecular formula C18H32IN3O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111339946
Molecular FormulaC18H32IN3O2
Molecular Weight449.38 g/mol
Exact Mass449.15
IUPAC Name2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCCCOCC/N=C(\NCC)NCCc1ccccc1OC.I
InChIInChI=1S/C18H31N3O2.HI/c1-4-6-14-23-15-13-21-18(19-5-2)20-12-11-16-9-7-8-10-17(16)22-3;/h7-10H,4-6,11-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyYTCDGPGAUYGFEU-UHFFFAOYSA-N
XLogP3.23
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 53.23
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

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111340512
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362219
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-phenylmethoxyethyl)guanidine
CID 111964913
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340239
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110913747
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 110913748
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111340234
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339500
1-amino-2-butyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 106262764
ethyl 4-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]butanoate;hydroiodide
CID 111340530
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111361692
1-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339256

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111339946) is 2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide is CCCCOCC/N=C(\NCC)NCCc1ccccc1OC.I.
What is the InChIKey of 2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is YTCDGPGAUYGFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2.HI/c1-4-6-14-23-15-13-21-18(19-5-2)20-12-11-16-9-7-8-10-17(16)22-3;/h7-10H,4-6,11-15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide?
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111339946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).