1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine

C22H37N3O3S — CID 109441407

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
SMILESCCN/C(=N\CCCOCc1ccc(OC)cc1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C22H37N3O3S/c1-4-23-22(25-19-8-6-9-21(16-19)29(26)5-2)24-14-7-15-28-17-18-10-12-20(27-3)13-11-18/h10-13,19,21H,4-9,14-17H2,1-3H3,(H2,23,24,25)
InChIKeyDCZMWNGHSRDQRY-UHFFFAOYSA-N
MW423.62 g/mol
LogP3.24
Rot. Bonds11

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine (PubChem CID 109441407) has the molecular formula C22H37N3O3S and a molecular weight of 423.62 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
PubChem CID109441407
Molecular FormulaC22H37N3O3S
Molecular Weight423.62 g/mol
Exact Mass423.26
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
SMILESCCN/C(=N\CCCOCc1ccc(OC)cc1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C22H37N3O3S/c1-4-23-22(25-19-8-6-9-21(16-19)29(26)5-2)24-14-7-15-28-17-18-10-12-20(27-3)13-11-18/h10-13,19,21H,4-9,14-17H2,1-3H3,(H2,23,24,25)
InChIKeyDCZMWNGHSRDQRY-UHFFFAOYSA-N
XLogP3.24
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.62
LogP ≤ 53.24
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'}

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Related Compounds

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenylmethoxybutyl)guanidine
CID 109439895
1-cyclopropyl-3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 110989094
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111189936
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 109438081
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine
CID 109437145
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine
CID 109440421
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 109437136
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 109440420
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methoxy-5-methylphenyl)methyl]guanidine
CID 109439099
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109438619
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methoxy-5-methylphenyl)methyl]guanidine;hydroiodide
CID 109439098

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine (CID 109441407) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine is CCN/C(=N\CCCOCc1ccc(OC)cc1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine?
The InChIKey is DCZMWNGHSRDQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3S/c1-4-23-22(25-19-8-6-9-21(16-19)29(26)5-2)24-14-7-15-28-17-18-10-12-20(27-3)13-11-18/h10-13,19,21H,4-9,14-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine has a molecular weight of 423.62 g/mol, XLogP of 3.24, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine is sourced from PubChem (CID 109441407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).