ethyl 4-[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C15H32IN5O4S — CID 111164592

IUPACethyl 4-[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCNS(=O)(=O)CC)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C15H31N5O4S.HI/c1-4-16-14(17-8-7-9-18-25(22,23)6-3)19-10-12-20(13-11-19)15(21)24-5-2;/h18H,4-13H2,1-3H3,(H,16,17);1H
InChIKeyXNTPIBSMZAQGCF-UHFFFAOYSA-N
MW505.42 g/mol
LogP0.67
Rot. Bonds8

About ethyl 4-[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111164592) has the molecular formula C15H32IN5O4S and a molecular weight of 505.42 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111164592
Molecular FormulaC15H32IN5O4S
Molecular Weight505.42 g/mol
Exact Mass505.12
IUPAC Nameethyl 4-[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCNS(=O)(=O)CC)N1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C15H31N5O4S.HI/c1-4-16-14(17-8-7-9-18-25(22,23)6-3)19-10-12-20(13-11-19)15(21)24-5-2;/h18H,4-13H2,1-3H3,(H,16,17);1H
InChIKeyXNTPIBSMZAQGCF-UHFFFAOYSA-N
XLogP0.67
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 50.67
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(N'-butyl-N-ethylcarbamimidoyl)piperazine-1-carboxylate;hydroiodide
CID 111163768
ethyl 4-[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162745
ethyl 4-[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111162746
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111738960
ethyl 4-[N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163251
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3,5-dimethylpiperidine-1-carboximidamide
CID 111154529
ethyl 4-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163442
ethyl 4-[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162596
ethyl 1-[N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993708
ethyl 4-[N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163977
ethyl 4-[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164826
ethyl 4-[N-ethyl-N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163404

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111164592) is ethyl 4-[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\CCCNS(=O)(=O)CC)N1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is XNTPIBSMZAQGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5O4S.HI/c1-4-16-14(17-8-7-9-18-25(22,23)6-3)19-10-12-20(13-11-19)15(21)24-5-2;/h18H,4-13H2,1-3H3,(H,16,17);1H.
What are the key properties of ethyl 4-[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 505.42 g/mol, XLogP of 0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111164592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).