tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate

C14H28N4O4S — CID 111067206

IUPACtert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CCCS(C)(=O)=O)CC1
InChIInChI=1S/C14H28N4O4S/c1-14(2,3)22-13(19)18-9-7-17(8-10-18)12(15)16-6-5-11-23(4,20)21/h5-11H2,1-4H3,(H2,15,16)
InChIKeyVURWQOKMDCAVLB-UHFFFAOYSA-N
MW348.47 g/mol
LogP0.29
Rot. Bonds4

About tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111067206) has the molecular formula C14H28N4O4S and a molecular weight of 348.47 g/mol. Its IUPAC name is tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
PubChem CID111067206
Molecular FormulaC14H28N4O4S
Molecular Weight348.47 g/mol
Exact Mass348.18
IUPAC Nametert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CCCS(C)(=O)=O)CC1
InChIInChI=1S/C14H28N4O4S/c1-14(2,3)22-13(19)18-9-7-17(8-10-18)12(15)16-6-5-11-23(4,20)21/h5-11H2,1-4H3,(H2,15,16)
InChIKeyVURWQOKMDCAVLB-UHFFFAOYSA-N
XLogP0.29
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 50.29
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

tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111063438
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111063437
tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
CID 111060197
tert-butyl 4-[N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111093516
tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate
CID 111813706
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate
CID 111068241
tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025840
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111068240
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926
tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110032681
tert-butyl 4-[N'-[2-[butyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111802316

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate (CID 111067206) is tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(/C(N)=N/CCCS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is VURWQOKMDCAVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O4S/c1-14(2,3)22-13(19)18-9-7-17(8-10-18)12(15)16-6-5-11-23(4,20)21/h5-11H2,1-4H3,(H2,15,16).
What are the key properties of tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 348.47 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111067206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).