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

C17H29IN4OS — CID 111611999

IUPACN-[4-[2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(NC(C)=O)cc1)NCC(C)(C)SC.I
InChIInChI=1S/C17H28N4OS.HI/c1-13(22)21-15-8-6-14(7-9-15)10-11-19-16(18-4)20-12-17(2,3)23-5;/h6-9H,10-12H2,1-5H3,(H,21,22)(H2,18,19,20);1H
InChIKeyVQUFFKNKAQPVMD-UHFFFAOYSA-N
MW464.42 g/mol
LogP3.11
Rot. Bonds7

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

N-[4-[2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (PubChem CID 111611999) has the molecular formula C17H29IN4OS and a molecular weight of 464.42 g/mol. Its IUPAC name is N-[4-[2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
PubChem CID111611999
Molecular FormulaC17H29IN4OS
Molecular Weight464.42 g/mol
Exact Mass464.11
IUPAC NameN-[4-[2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCCc1ccc(NC(C)=O)cc1)NCC(C)(C)SC.I
InChIInChI=1S/C17H28N4OS.HI/c1-13(22)21-15-8-6-14(7-9-15)10-11-19-16(18-4)20-12-17(2,3)23-5;/h6-9H,10-12H2,1-5H3,(H,21,22)(H2,18,19,20);1H
InChIKeyVQUFFKNKAQPVMD-UHFFFAOYSA-N
XLogP3.11
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 53.11
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
CID 110965082
N-[4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111629421
methyl N-[4-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111610968
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609933
N-[4-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111171165
N-[4-[2-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111947212
N-[4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111221838
N-(4-fluorophenyl)-2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111609927
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610043
N-[4-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111246901
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610832
N-[4-[2-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111622683

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[4-[2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide (CID 111611999) is N-[4-[2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[4-[2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[4-[2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is C/N=C(/NCCc1ccc(NC(C)=O)cc1)NCC(C)(C)SC.I.
What is the InChIKey of N-[4-[2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
The InChIKey is VQUFFKNKAQPVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS.HI/c1-13(22)21-15-8-6-14(7-9-15)10-11-19-16(18-4)20-12-17(2,3)23-5;/h6-9H,10-12H2,1-5H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of N-[4-[2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide?
N-[4-[2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide has a molecular weight of 464.42 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111611999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).