N-methyl-3-[2-[[N'-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C22H31IN4OS — CID 111634062

IUPACN-methyl-3-[2-[[N'-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCSCc1ccc(C)cc1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C22H30N4OS.HI/c1-17-7-9-19(10-8-17)16-28-14-13-26-22(24-3)25-12-11-18-5-4-6-20(15-18)21(27)23-2;/h4-10,15H,11-14,16H2,1-3H3,(H,23,27)(H2,24,25,26);1H
InChIKeyFSJACHLMMKKVLV-UHFFFAOYSA-N
MW526.49 g/mol
LogP3.61
Rot. Bonds9

About N-methyl-3-[2-[[N'-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

N-methyl-3-[2-[[N'-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111634062) has the molecular formula C22H31IN4OS and a molecular weight of 526.49 g/mol. Its IUPAC name is N-methyl-3-[2-[[N'-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-3-[2-[[N'-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111634062
Molecular FormulaC22H31IN4OS
Molecular Weight526.49 g/mol
Exact Mass526.13
IUPAC NameN-methyl-3-[2-[[N'-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCSCc1ccc(C)cc1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C22H30N4OS.HI/c1-17-7-9-19(10-8-17)16-28-14-13-26-22(24-3)25-12-11-18-5-4-6-20(15-18)21(27)23-2;/h4-10,15H,11-14,16H2,1-3H3,(H,23,27)(H2,24,25,26);1H
InChIKeyFSJACHLMMKKVLV-UHFFFAOYSA-N
XLogP3.61
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-methyl-3-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631805
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991
3-[2-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631975
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632696
N-methyl-3-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 111633886
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632697
N-methyl-3-[2-[[N'-methyl-N-(3-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632025
3-[2-[[N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632838
3-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634438
N-methyl-3-[2-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111631602
3-[2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632638
3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631862

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111634062) is N-methyl-3-[2-[[N'-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-methyl-3-[2-[[N'-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-methyl-3-[2-[[N'-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCSCc1ccc(C)cc1)NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of N-methyl-3-[2-[[N'-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is FSJACHLMMKKVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS.HI/c1-17-7-9-19(10-8-17)16-28-14-13-26-22(24-3)25-12-11-18-5-4-6-20(15-18)21(27)23-2;/h4-10,15H,11-14,16H2,1-3H3,(H,23,27)(H2,24,25,26);1H.
What are the key properties of N-methyl-3-[2-[[N'-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N-methyl-3-[2-[[N'-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 526.49 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[[N'-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111634062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).