tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide

C18H38IN5O3 — CID 111224386

IUPACtert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCN1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C18H37N5O3.HI/c1-6-25-15-7-8-20-16(19-5)21-9-10-22-11-13-23(14-12-22)17(24)26-18(2,3)4;/h6-15H2,1-5H3,(H2,19,20,21);1H
InChIKeyGGPINCYASLBQIQ-UHFFFAOYSA-N
MW499.44 g/mol
LogP1.75
Rot. Bonds8

About tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111224386) has the molecular formula C18H38IN5O3 and a molecular weight of 499.44 g/mol. Its IUPAC name is tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111224386
Molecular FormulaC18H38IN5O3
Molecular Weight499.44 g/mol
Exact Mass499.20
IUPAC Nametert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCN1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C18H37N5O3.HI/c1-6-25-15-7-8-20-16(19-5)21-9-10-22-11-13-23(14-12-22)17(24)26-18(2,3)4;/h6-15H2,1-5H3,(H2,19,20,21);1H
InChIKeyGGPINCYASLBQIQ-UHFFFAOYSA-N
XLogP1.75
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111946201
tert-butyl 4-[3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111896921
tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111152269
tert-butyl 4-[3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111402312
tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 110942424
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-[3-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111944010
tert-butyl 4-[3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110979190
tert-butyl 4-[3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111002656
1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111223356
1-(3-ethoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111222136

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide (CID 111224386) is tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide is CCOCCCN/C(=N\C)NCCN1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is GGPINCYASLBQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O3.HI/c1-6-25-15-7-8-20-16(19-5)21-9-10-22-11-13-23(14-12-22)17(24)26-18(2,3)4;/h6-15H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111224386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).