tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C17H35IN4O3 — CID 111025840

IUPACtert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCCCOCCC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C17H34N4O3.HI/c1-5-6-13-23-14-7-8-19-15(18)20-9-11-21(12-10-20)16(22)24-17(2,3)4;/h5-14H2,1-4H3,(H2,18,19);1H
InChIKeyZYOUDCWEXVGNCF-UHFFFAOYSA-N
MW470.40 g/mol
LogP2.68
Rot. Bonds7

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

tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111025840) has the molecular formula C17H35IN4O3 and a molecular weight of 470.40 g/mol. Its IUPAC name is tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111025840
Molecular FormulaC17H35IN4O3
Molecular Weight470.40 g/mol
Exact Mass470.18
IUPAC Nametert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCCCOCCC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C17H34N4O3.HI/c1-5-6-13-23-14-7-8-19-15(18)20-9-11-21(12-10-20)16(22)24-17(2,3)4;/h5-14H2,1-4H3,(H2,18,19);1H
InChIKeyZYOUDCWEXVGNCF-UHFFFAOYSA-N
XLogP2.68
TPSA80.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 52.68
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'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111818504
tert-butyl 4-[N'-[2-[butyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111802316
tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111099434
tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111079463
N'-(3-butoxypropyl)piperidine-1-carboximidamide;hydroiodide
CID 111025862
tert-butyl 4-[N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111074977
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-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111067206
tert-butyl 4-[N'-[2-(tert-butylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111803385
tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
CID 111060197
tert-butyl 4-(N'-pent-3-enylcarbamimidoyl)piperazine-1-carboxylate
CID 111813706

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111025840) is tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCCCOCCC/N=C(\N)N1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is ZYOUDCWEXVGNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O3.HI/c1-5-6-13-23-14-7-8-19-15(18)20-9-11-21(12-10-20)16(22)24-17(2,3)4;/h5-14H2,1-4H3,(H2,18,19);1H.
What are the key properties of tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111025840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).