2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine

C21H34ClN3O3S — CID 109437239

IUPAC2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
SMILESCCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C21H34ClN3O3S/c1-5-23-21(25-16-9-8-10-17(13-16)29(26)7-3)24-14-15-11-18(22)20(28-6-2)19(12-15)27-4/h11-12,16-17H,5-10,13-14H2,1-4H3,(H2,23,24,25)
InChIKeyYBCKUQJGRONYRZ-UHFFFAOYSA-N
MW444.04 g/mol
LogP3.88
Rot. Bonds9

About 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine

2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine (PubChem CID 109437239) has the molecular formula C21H34ClN3O3S and a molecular weight of 444.04 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
PubChem CID109437239
Molecular FormulaC21H34ClN3O3S
Molecular Weight444.04 g/mol
Exact Mass443.20
IUPAC Name2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
SMILESCCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C21H34ClN3O3S/c1-5-23-21(25-16-9-8-10-17(13-16)29(26)7-3)24-14-15-11-18(22)20(28-6-2)19(12-15)27-4/h11-12,16-17H,5-10,13-14H2,1-4H3,(H2,23,24,25)
InChIKeyYBCKUQJGRONYRZ-UHFFFAOYSA-N
XLogP3.88
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.04
LogP ≤ 53.88
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'}

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Related Compounds

1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439541
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109439191
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439190
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methoxy-5-methylphenyl)methyl]guanidine
CID 109439099
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methoxy-5-methylphenyl)methyl]guanidine;hydroiodide
CID 109439098
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438670
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109441037
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-methylcyclopropyl)guanidine;hydroiodide
CID 111963318
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 109439803
1-cyclopropyl-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110988261
N-ethyl-4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]benzamide
CID 109441047

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
The IUPAC name of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine (CID 109437239) is 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine.
What is the SMILES notation for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
The canonical SMILES for 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine is CCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
The InChIKey is YBCKUQJGRONYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN3O3S/c1-5-23-21(25-16-9-8-10-17(13-16)29(26)7-3)24-14-15-11-18(22)20(28-6-2)19(12-15)27-4/h11-12,16-17H,5-10,13-14H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine has a molecular weight of 444.04 g/mol, XLogP of 3.88, 9 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-(3-ethylsulfinylcyclohexyl)guanidine is sourced from PubChem (CID 109437239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).