tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide

C16H34IN5O2 — CID 111070865

IUPACtert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide
SMILESCCC/N=C(\N)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C16H33N5O2.HI/c1-5-7-18-14(17)19-8-6-9-20-10-12-21(13-11-20)15(22)23-16(2,3)4;/h5-13H2,1-4H3,(H3,17,18,19);1H
InChIKeyLKXXPFSZMGZVTI-UHFFFAOYSA-N
MW455.39 g/mol
LogP1.86
Rot. Bonds6

About tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111070865) has the molecular formula C16H34IN5O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111070865
Molecular FormulaC16H34IN5O2
Molecular Weight455.39 g/mol
Exact Mass455.18
IUPAC Nametert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide
SMILESCCC/N=C(\N)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C16H33N5O2.HI/c1-5-7-18-14(17)19-8-6-9-20-10-12-21(13-11-20)15(22)23-16(2,3)4;/h5-13H2,1-4H3,(H3,17,18,19);1H
InChIKeyLKXXPFSZMGZVTI-UHFFFAOYSA-N
XLogP1.86
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111070901
tert-butyl 4-[3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110976406
tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110927390
tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111152269
tert-butyl 3-[2-[(N'-propylcarbamimidoyl)amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111806393
1-(4-morpholin-4-ylbutyl)-2-propylguanidine;hydroiodide
CID 111059844
tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide
CID 110026996
tert-butyl 4-[3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111002656
tert-butyl 4-[N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
CID 111060197
tert-butyl 4-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 110956629
tert-butyl 4-[3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110979190
tert-butyl 4-[3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111896921

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide (CID 111070865) is tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide is CCC/N=C(\N)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is LKXXPFSZMGZVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O2.HI/c1-5-7-18-14(17)19-8-6-9-20-10-12-21(13-11-20)15(22)23-16(2,3)4;/h5-13H2,1-4H3,(H3,17,18,19);1H.
What are the key properties of tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 455.39 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111070865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).