tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate

C15H28N4O2 — CID 111813706

IUPACtert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate
SMILESCC=CCC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H28N4O2/c1-5-6-7-8-17-13(16)18-9-11-19(12-10-18)14(20)21-15(2,3)4/h5-6H,7-12H2,1-4H3,(H2,16,17)
InChIKeyKIUHSVRFJXNCMU-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.82
Rot. Bonds3

About tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate

tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate (PubChem CID 111813706) has the molecular formula C15H28N4O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate
PubChem CID111813706
Molecular FormulaC15H28N4O2
Molecular Weight296.41 g/mol
Exact Mass296.22
IUPAC Nametert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate
SMILESCC=CCC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H28N4O2/c1-5-6-7-8-17-13(16)18-9-11-19(12-10-18)14(20)21-15(2,3)4/h5-6H,7-12H2,1-4H3,(H2,16,17)
InChIKeyKIUHSVRFJXNCMU-UHFFFAOYSA-N
XLogP1.82
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate
CID 111068241
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111068240
tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111067206
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111063438
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111063437
tert-butyl 4-[N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111074977
tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025840
tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110032681
tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
CID 111060197
tert-butyl 4-[N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazine-1-carboxylate
CID 111089089
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'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate (CID 111813706) is tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate is CC=CCC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate?
The InChIKey is KIUHSVRFJXNCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-5-6-7-8-17-13(16)18-9-11-19(12-10-18)14(20)21-15(2,3)4/h5-6H,7-12H2,1-4H3,(H2,16,17).
What are the key properties of tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate?
tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate is sourced from PubChem (CID 111813706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).