N-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

C23H37IN4O3S — CID 109441146

IUPACN-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCc2ccc(OCC(=O)NC3CC3)cc2)C1.I
InChIInChI=1S/C23H36N4O3S.HI/c1-3-31(29)21-6-4-5-19(15-21)27-23(24-2)25-14-13-17-7-11-20(12-8-17)30-16-22(28)26-18-9-10-18;/h7-8,11-12,18-19,21H,3-6,9-10,13-16H2,1-2H3,(H,26,28)(H2,24,25,27);1H
InChIKeyVMEDGLQIJVDLLP-UHFFFAOYSA-N
MW576.55 g/mol
LogP2.75
Rot. Bonds10

About N-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

N-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 109441146) has the molecular formula C23H37IN4O3S and a molecular weight of 576.55 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
PubChem CID109441146
Molecular FormulaC23H37IN4O3S
Molecular Weight576.55 g/mol
Exact Mass576.16
IUPAC NameN-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCc2ccc(OCC(=O)NC3CC3)cc2)C1.I
InChIInChI=1S/C23H36N4O3S.HI/c1-3-31(29)21-6-4-5-19(15-21)27-23(24-2)25-14-13-17-7-11-20(12-8-17)30-16-22(28)26-18-9-10-18;/h7-8,11-12,18-19,21H,3-6,9-10,13-16H2,1-2H3,(H,26,28)(H2,24,25,27);1H
InChIKeyVMEDGLQIJVDLLP-UHFFFAOYSA-N
XLogP2.75
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.55
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109439088
1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109436976
methyl 4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 109438903
N-cyclopropyl-2-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 109438365
1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440754
1-[2-(3,5-dimethylphenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438838
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine
CID 109438293
1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109441134
2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111239290
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438926
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 109471417

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 109441146) is N-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCCc2ccc(OCC(=O)NC3CC3)cc2)C1.I.
What is the InChIKey of N-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
The InChIKey is VMEDGLQIJVDLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3S.HI/c1-3-31(29)21-6-4-5-19(15-21)27-23(24-2)25-14-13-17-7-11-20(12-8-17)30-16-22(28)26-18-9-10-18;/h7-8,11-12,18-19,21H,3-6,9-10,13-16H2,1-2H3,(H,26,28)(H2,24,25,27);1H.
What are the key properties of N-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?
N-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 576.55 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 109441146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).