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

C16H34IN5O2 — CID 111803385

IUPACtert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)NCC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C16H33N5O2.HI/c1-15(2,3)19-8-7-18-13(17)20-9-11-21(12-10-20)14(22)23-16(4,5)6;/h19H,7-12H2,1-6H3,(H2,17,18);1H
InChIKeyFLVNCFBXAYSGLY-UHFFFAOYSA-N
MW455.39 g/mol
LogP1.86
Rot. Bonds3

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

tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111803385) has the molecular formula C16H34IN5O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111803385
Molecular FormulaC16H34IN5O2
Molecular Weight455.39 g/mol
Exact Mass455.18
IUPAC Nametert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)NCC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C16H33N5O2.HI/c1-15(2,3)19-8-7-18-13(17)20-9-11-21(12-10-20)14(22)23-16(4,5)6;/h19H,7-12H2,1-6H3,(H2,17,18);1H
InChIKeyFLVNCFBXAYSGLY-UHFFFAOYSA-N
XLogP1.86
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
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-methylsulfonylethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111063437
tert-butyl 4-[N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111093516
tert-butyl 4-[N'-(2-propan-2-yloxyethyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110032681
tert-butyl 4-[N'-[3-(dimethylamino)-3-oxopropyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111068240
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-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025840
tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111067206
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-(cyclopropylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111034693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111803385) is tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC(C)(C)NCC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is FLVNCFBXAYSGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O2.HI/c1-15(2,3)19-8-7-18-13(17)20-9-11-21(12-10-20)14(22)23-16(4,5)6;/h19H,7-12H2,1-6H3,(H2,17,18);1H.
What are the key properties of tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 455.39 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111803385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).