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

C20H32ClN3O3S — CID 109439541

IUPAC1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCOc1c(Cl)cc(CN/C(=N\C)NC2CCCC(S(=O)CC)C2)cc1OC
InChIInChI=1S/C20H32ClN3O3S/c1-5-27-19-17(21)10-14(11-18(19)26-4)13-23-20(22-3)24-15-8-7-9-16(12-15)28(25)6-2/h10-11,15-16H,5-9,12-13H2,1-4H3,(H2,22,23,24)
InChIKeyLFIRCBXUMJTFRB-UHFFFAOYSA-N
MW430.01 g/mol
LogP3.49
Rot. Bonds8

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

1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (PubChem CID 109439541) has the molecular formula C20H32ClN3O3S and a molecular weight of 430.01 g/mol. Its IUPAC name is 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
PubChem CID109439541
Molecular FormulaC20H32ClN3O3S
Molecular Weight430.01 g/mol
Exact Mass429.19
IUPAC Name1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCOc1c(Cl)cc(CN/C(=N\C)NC2CCCC(S(=O)CC)C2)cc1OC
InChIInChI=1S/C20H32ClN3O3S/c1-5-27-19-17(21)10-14(11-18(19)26-4)13-23-20(22-3)24-15-8-7-9-16(12-15)28(25)6-2/h10-11,15-16H,5-9,12-13H2,1-4H3,(H2,22,23,24)
InChIKeyLFIRCBXUMJTFRB-UHFFFAOYSA-N
XLogP3.49
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.01
LogP ≤ 53.49
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

2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109437239
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110992226
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958920
methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 109441051
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109439072
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111867290
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439476
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 109439671
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109437492
1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440754
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 109437578
1-(3-ethylsulfinylcyclohexyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109440604

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The IUPAC name of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (CID 109439541) is 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.
What is the SMILES notation for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The canonical SMILES for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is CCOc1c(Cl)cc(CN/C(=N\C)NC2CCCC(S(=O)CC)C2)cc1OC.
What is the InChIKey of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The InChIKey is LFIRCBXUMJTFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN3O3S/c1-5-27-19-17(21)10-14(11-18(19)26-4)13-23-20(22-3)24-15-8-7-9-16(12-15)28(25)6-2/h10-11,15-16H,5-9,12-13H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine has a molecular weight of 430.01 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is sourced from PubChem (CID 109439541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).