N-(2-methoxyethyl)-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide

C13H27IN4O2S — CID 111530620

IUPACN-(2-methoxyethyl)-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCOC)NC1CCC(SC)C1.I
InChIInChI=1S/C13H26N4O2S.HI/c1-14-13(16-9-12(18)15-6-7-19-2)17-10-4-5-11(8-10)20-3;/h10-11H,4-9H2,1-3H3,(H,15,18)(H2,14,16,17);1H
InChIKeyUJRDRIFGHFZQJS-UHFFFAOYSA-N
MW430.36 g/mol
LogP0.82
Rot. Bonds7

About N-(2-methoxyethyl)-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide

N-(2-methoxyethyl)-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111530620) has the molecular formula C13H27IN4O2S and a molecular weight of 430.36 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111530620
Molecular FormulaC13H27IN4O2S
Molecular Weight430.36 g/mol
Exact Mass430.09
IUPAC NameN-(2-methoxyethyl)-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCOC)NC1CCC(SC)C1.I
InChIInChI=1S/C13H26N4O2S.HI/c1-14-13(16-9-12(18)15-6-7-19-2)17-10-4-5-11(8-10)20-3;/h10-11H,4-9H2,1-3H3,(H,15,18)(H2,14,16,17);1H
InChIKeyUJRDRIFGHFZQJS-UHFFFAOYSA-N
XLogP0.82
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 50.82
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

N-(2-methoxyethyl)-2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111255614
N-tert-butyl-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111529182
N-tert-butyl-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide
CID 111529183
1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528808
4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111528139
N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide
CID 111529367
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(2-methylsulfonylethyl)guanidine
CID 111528515
tert-butyl N-methyl-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111529092
tert-butyl 4-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111530406
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528613
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528877
N-[3-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111529880

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(2-methoxyethyl)-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111530620) is N-(2-methoxyethyl)-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(2-methoxyethyl)-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NCCOC)NC1CCC(SC)C1.I.
What is the InChIKey of N-(2-methoxyethyl)-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is UJRDRIFGHFZQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2S.HI/c1-14-13(16-9-12(18)15-6-7-19-2)17-10-4-5-11(8-10)20-3;/h10-11H,4-9H2,1-3H3,(H,15,18)(H2,14,16,17);1H.
What are the key properties of N-(2-methoxyethyl)-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide?
N-(2-methoxyethyl)-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 430.36 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111530620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).