1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C20H34IN3O3 — CID 111340234

IUPAC1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)NCCc1ccccc1OC.I
InChIInChI=1S/C20H33N3O3.HI/c1-3-21-20(22-12-7-14-25-16-18-9-6-15-26-18)23-13-11-17-8-4-5-10-19(17)24-2;/h4-5,8,10,18H,3,6-7,9,11-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyYXDCXPYDAKRXPW-UHFFFAOYSA-N
MW491.41 g/mol
LogP3.00
Rot. Bonds11

About 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111340234) has the molecular formula C20H34IN3O3 and a molecular weight of 491.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111340234
Molecular FormulaC20H34IN3O3
Molecular Weight491.41 g/mol
Exact Mass491.16
IUPAC Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)NCCc1ccccc1OC.I
InChIInChI=1S/C20H33N3O3.HI/c1-3-21-20(22-12-7-14-25-16-18-9-6-15-26-18)23-13-11-17-8-4-5-10-19(17)24-2;/h4-5,8,10,18H,3,6-7,9,11-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyYXDCXPYDAKRXPW-UHFFFAOYSA-N
XLogP3.00
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 53.00
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-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111339978
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340239
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111785223
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111409332
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409462
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408901
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(3-phenoxypropyl)guanidine
CID 111409407
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111340512
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111564198
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111216136
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339946
1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111340234) is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCCO1)NCCc1ccccc1OC.I.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is YXDCXPYDAKRXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3.HI/c1-3-21-20(22-12-7-14-25-16-18-9-6-15-26-18)23-13-11-17-8-4-5-10-19(17)24-2;/h4-5,8,10,18H,3,6-7,9,11-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 491.41 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111340234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).