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

C20H31FN4O2S — CID 109439649

IUPAC2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(Cc2ccc(F)cc2)C(N)=O)C1
InChIInChI=1S/C20H31FN4O2S/c1-3-28(27)18-6-4-5-17(12-18)25-20(23-2)24-13-15(19(22)26)11-14-7-9-16(21)10-8-14/h7-10,15,17-18H,3-6,11-13H2,1-2H3,(H2,22,26)(H2,23,24,25)
InChIKeyPWUNXQKARVTFBP-UHFFFAOYSA-N
MW410.56 g/mol
LogP1.71
Rot. Bonds8

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

2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide (PubChem CID 109439649) has the molecular formula C20H31FN4O2S and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
PubChem CID109439649
Molecular FormulaC20H31FN4O2S
Molecular Weight410.56 g/mol
Exact Mass410.22
IUPAC Name2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCC(Cc2ccc(F)cc2)C(N)=O)C1
InChIInChI=1S/C20H31FN4O2S/c1-3-28(27)18-6-4-5-17(12-18)25-20(23-2)24-13-15(19(22)26)11-14-7-9-16(21)10-8-14/h7-10,15,17-18H,3-6,11-13H2,1-2H3,(H2,22,26)(H2,23,24,25)
InChIKeyPWUNXQKARVTFBP-UHFFFAOYSA-N
XLogP1.71
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109436976
1-(2,2-difluoroethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438875
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439503
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109439088
methyl 4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 109438903
2-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111868264
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenoxypropyl)guanidine
CID 109438161
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
CID 109437020
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 109438345
1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436953

Frequently Asked Questions

What is the IUPAC name of 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide (CID 109439649) is 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide is CCS(=O)C1CCCC(N/C(=N/C)NCC(Cc2ccc(F)cc2)C(N)=O)C1.
What is the InChIKey of 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is PWUNXQKARVTFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O2S/c1-3-28(27)18-6-4-5-17(12-18)25-20(23-2)24-13-15(19(22)26)11-14-7-9-16(21)10-8-14/h7-10,15,17-18H,3-6,11-13H2,1-2H3,(H2,22,26)(H2,23,24,25).
What are the key properties of 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide?
2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 410.56 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 109439649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).