2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C18H29ClIN3O3 — CID 111137686

IUPAC2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)NCC1CCCO1.I
InChIInChI=1S/C18H28ClN3O3.HI/c1-4-20-18(22-12-14-7-6-8-25-14)21-11-13-9-15(19)17(24-5-2)16(10-13)23-3;/h9-10,14H,4-8,11-12H2,1-3H3,(H2,20,21,22);1H
InChIKeySZJXUSLISPYDRA-UHFFFAOYSA-N
MW497.81 g/mol
LogP3.60
Rot. Bonds8

About 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111137686) has the molecular formula C18H29ClIN3O3 and a molecular weight of 497.81 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111137686
Molecular FormulaC18H29ClIN3O3
Molecular Weight497.81 g/mol
Exact Mass497.09
IUPAC Name2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)NCC1CCCO1.I
InChIInChI=1S/C18H28ClN3O3.HI/c1-4-20-18(22-12-14-7-6-8-25-14)21-11-13-9-15(19)17(24-5-2)16(10-13)23-3;/h9-10,14H,4-8,11-12H2,1-3H3,(H2,20,21,22);1H
InChIKeySZJXUSLISPYDRA-UHFFFAOYSA-N
XLogP3.60
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.81
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(oxolan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111139406
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925925
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315601
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963318
1-butyl-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-ethylguanidine
CID 111150358
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111660296
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137150
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377399
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111021913
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111657335
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626817
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663305

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111137686) is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)NCC1CCCO1.I.
What is the InChIKey of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is SZJXUSLISPYDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O3.HI/c1-4-20-18(22-12-14-7-6-8-25-14)21-11-13-9-15(19)17(24-5-2)16(10-13)23-3;/h9-10,14H,4-8,11-12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 497.81 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111137686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).