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

C17H36IN5O2 — CID 111152269

IUPACtert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESCCCCN/C(=N\C)NCCN1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C17H35N5O2.HI/c1-6-7-8-19-15(18-5)20-9-10-21-11-13-22(14-12-21)16(23)24-17(2,3)4;/h6-14H2,1-5H3,(H2,18,19,20);1H
InChIKeyADHIXRHLDHHPAR-UHFFFAOYSA-N
MW469.41 g/mol
LogP2.12
Rot. Bonds6

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

tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111152269) has the molecular formula C17H36IN5O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111152269
Molecular FormulaC17H36IN5O2
Molecular Weight469.41 g/mol
Exact Mass469.19
IUPAC Nametert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESCCCCN/C(=N\C)NCCN1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C17H35N5O2.HI/c1-6-7-8-19-15(18-5)20-9-10-21-11-13-22(14-12-21)16(23)24-17(2,3)4;/h6-14H2,1-5H3,(H2,18,19,20);1H
InChIKeyADHIXRHLDHHPAR-UHFFFAOYSA-N
XLogP2.12
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 52.12
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-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111224386
tert-butyl 4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111626283
tert-butyl 4-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111181092
tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 110942424
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
tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111946201
tert-butyl 4-[3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111002656
tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate
CID 107243538
tert-butyl 4-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111136336
tert-butyl 4-[2-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 111709471
tert-butyl 4-[3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111402312

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide (CID 111152269) is tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide is CCCCN/C(=N\C)NCCN1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is ADHIXRHLDHHPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O2.HI/c1-6-7-8-19-15(18-5)20-9-10-21-11-13-22(14-12-21)16(23)24-17(2,3)4;/h6-14H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 469.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111152269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).