2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide

C21H35IN4O3S — CID 111614545

IUPAC2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)CC1CCCCC1)NCCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C21H34N4O3S.HI/c1-22-21(24-13-12-17-8-10-19(11-9-17)29(2,27)28)25-15-14-23-20(26)16-18-6-4-3-5-7-18;/h8-11,18H,3-7,12-16H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyMIQXGCZURKGCFK-UHFFFAOYSA-N
MW550.51 g/mol
LogP2.50
Rot. Bonds9

About 2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide

2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111614545) has the molecular formula C21H35IN4O3S and a molecular weight of 550.51 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID111614545
Molecular FormulaC21H35IN4O3S
Molecular Weight550.51 g/mol
Exact Mass550.15
IUPAC Name2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)CC1CCCCC1)NCCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C21H34N4O3S.HI/c1-22-21(24-13-12-17-8-10-19(11-9-17)29(2,27)28)25-15-14-23-20(26)16-18-6-4-3-5-7-18;/h8-11,18H,3-7,12-16H2,1-2H3,(H,23,26)(H2,22,24,25);1H
InChIKeyMIQXGCZURKGCFK-UHFFFAOYSA-N
XLogP2.50
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.51
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111791010
2-cyclohexyl-N-[2-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111244973
2-cyclohexyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111351459
2-methyl-1-[(2-methylcyclohexyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613481
2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]-N-propylacetamide
CID 111614337
2-cyclopentyl-N-[2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111562281
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111614044
2-cyclopentyl-N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]acetamide;hydroiodide
CID 111225436
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613351
N-[2-(4-chlorophenyl)ethyl]-2-cyclohexylacetamide
CID 112789122
2-cyclopentyl-N-[2-[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111394366
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613234

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of 2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111614545) is 2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for 2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for 2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is C/N=C(\NCCNC(=O)CC1CCCCC1)NCCc1ccc(S(C)(=O)=O)cc1.I.
What is the InChIKey of 2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is MIQXGCZURKGCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S.HI/c1-22-21(24-13-12-17-8-10-19(11-9-17)29(2,27)28)25-15-14-23-20(26)16-18-6-4-3-5-7-18;/h8-11,18H,3-7,12-16H2,1-2H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of 2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 550.51 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111614545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).