methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate

C20H31N3O4S — CID 109441051

IUPACmethyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(C(=O)OC)c(OC)c2)C1
InChIInChI=1S/C20H31N3O4S/c1-5-28(25)16-8-6-7-15(12-16)23-20(21-2)22-13-14-9-10-17(19(24)27-4)18(11-14)26-3/h9-11,15-16H,5-8,12-13H2,1-4H3,(H2,21,22,23)
InChIKeyZEDDHXOWUSGBEI-UHFFFAOYSA-N
MW409.55 g/mol
LogP2.23
Rot. Bonds7

About methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate

methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate (PubChem CID 109441051) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
PubChem CID109441051
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Namemethyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(C(=O)OC)c(OC)c2)C1
InChIInChI=1S/C20H31N3O4S/c1-5-28(25)16-8-6-7-15(12-16)23-20(21-2)22-13-14-9-10-17(19(24)27-4)18(11-14)26-3/h9-11,15-16H,5-8,12-13H2,1-4H3,(H2,21,22,23)
InChIKeyZEDDHXOWUSGBEI-UHFFFAOYSA-N
XLogP2.23
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate with MolForge

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Related Compounds

1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439541
methyl 4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 109438903
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109439072
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439476
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 109437578
1-(3-ethylsulfinylcyclohexyl)-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 109441248
N-cyclopropyl-2-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 109438365
methyl 5-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-2-methoxybenzoate
CID 110957906
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 109439671
N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 109436847
3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 109440751
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 109438345

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate (CID 109441051) is methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate is CCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(C(=O)OC)c(OC)c2)C1.
What is the InChIKey of methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate?
The InChIKey is ZEDDHXOWUSGBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-5-28(25)16-8-6-7-15(12-16)23-20(21-2)22-13-14-9-10-17(19(24)27-4)18(11-14)26-3/h9-11,15-16H,5-8,12-13H2,1-4H3,(H2,21,22,23).
What are the key properties of methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate?
methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate has a molecular weight of 409.55 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 109441051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).