tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C15H31IN4O3 — CID 110032681

IUPACtert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)OCC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C15H30N4O3.HI/c1-12(2)21-11-6-17-13(16)18-7-9-19(10-8-18)14(20)22-15(3,4)5;/h12H,6-11H2,1-5H3,(H2,16,17);1H
InChIKeyLIBRPGGGSXKUMH-UHFFFAOYSA-N
MW442.34 g/mol
LogP1.90
Rot. Bonds4

About tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 110032681) has the molecular formula C15H31IN4O3 and a molecular weight of 442.34 g/mol. Its IUPAC name is tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID110032681
Molecular FormulaC15H31IN4O3
Molecular Weight442.34 g/mol
Exact Mass442.14
IUPAC Nametert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)OCC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C15H30N4O3.HI/c1-12(2)21-11-6-17-13(16)18-7-9-19(10-8-18)14(20)22-15(3,4)5;/h12H,6-11H2,1-5H3,(H2,16,17);1H
InChIKeyLIBRPGGGSXKUMH-UHFFFAOYSA-N
XLogP1.90
TPSA80.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
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

tert-butyl 4-[N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111074977
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
tert-butyl 4-[N'-(3-ethoxy-4-methylpentyl)carbamimidoyl]piperazine-1-carboxylate
CID 111823089
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111063437
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-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111096436
tert-butyl 4-[N'-[2-[cyclopropyl(propan-2-yl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111099187
tert-butyl 4-[N'-(2-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111063438
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-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111067206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 110032681) is tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC(C)OCC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is LIBRPGGGSXKUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O3.HI/c1-12(2)21-11-6-17-13(16)18-7-9-19(10-8-18)14(20)22-15(3,4)5;/h12H,6-11H2,1-5H3,(H2,16,17);1H.
What are the key properties of tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 442.34 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110032681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).