ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate

C15H31N5O4S — CID 111164791

IUPACethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCCN(CC)S(C)(=O)=O)CC1
InChIInChI=1S/C15H31N5O4S/c1-5-20(25(4,22)23)9-7-8-17-14(16-3)18-10-12-19(13-11-18)15(21)24-6-2/h5-13H2,1-4H3,(H,16,17)
InChIKeyVVFWPJJYTAZRSY-UHFFFAOYSA-N
MW377.51 g/mol
LogP0.01
Rot. Bonds7

About ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate (PubChem CID 111164791) has the molecular formula C15H31N5O4S and a molecular weight of 377.51 g/mol. Its IUPAC name is ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
PubChem CID111164791
Molecular FormulaC15H31N5O4S
Molecular Weight377.51 g/mol
Exact Mass377.21
IUPAC Nameethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=N/C)NCCCN(CC)S(C)(=O)=O)CC1
InChIInChI=1S/C15H31N5O4S/c1-5-20(25(4,22)23)9-7-8-17-14(16-3)18-10-12-19(13-11-18)15(21)24-6-2/h5-13H2,1-4H3,(H,16,17)
InChIKeyVVFWPJJYTAZRSY-UHFFFAOYSA-N
XLogP0.01
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl 1-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254572
ethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164025
N-[3-[ethyl(methylsulfonyl)amino]propyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111154674
ethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164189
N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962140
ethyl 4-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163796
ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163180
ethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163448
4-(2-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 111177888
2-ethyl-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylthiomorpholine-4-carboximidamide
CID 109486328
4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450610
ethyl 4-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328494

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate (CID 111164791) is ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=N/C)NCCCN(CC)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The InChIKey is VVFWPJJYTAZRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5O4S/c1-5-20(25(4,22)23)9-7-8-17-14(16-3)18-10-12-19(13-11-18)15(21)24-6-2/h5-13H2,1-4H3,(H,16,17).
What are the key properties of ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 377.51 g/mol, XLogP of 0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111164791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).