tert-butyl N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide

C17H33IN6O2 — CID 111905210

IUPACtert-butyl N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
SMILESCCN/C(=N\CCCn1cccn1)NCCN(C)C(=O)OC(C)(C)C.I
InChIInChI=1S/C17H32N6O2.HI/c1-6-18-15(19-9-7-12-23-13-8-10-21-23)20-11-14-22(5)16(24)25-17(2,3)4;/h8,10,13H,6-7,9,11-12,14H2,1-5H3,(H2,18,19,20);1H
InChIKeyJMYSHUBHZRNSOK-UHFFFAOYSA-N
MW480.40 g/mol
LogP2.31
Rot. Bonds8

About tert-butyl N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide

tert-butyl N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide (PubChem CID 111905210) has the molecular formula C17H33IN6O2 and a molecular weight of 480.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
PubChem CID111905210
Molecular FormulaC17H33IN6O2
Molecular Weight480.40 g/mol
Exact Mass480.17
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
SMILESCCN/C(=N\CCCn1cccn1)NCCN(C)C(=O)OC(C)(C)C.I
InChIInChI=1S/C17H32N6O2.HI/c1-6-18-15(19-9-7-12-23-13-8-10-21-23)20-11-14-22(5)16(24)25-17(2,3)4;/h8,10,13H,6-7,9,11-12,14H2,1-5H3,(H2,18,19,20);1H
InChIKeyJMYSHUBHZRNSOK-UHFFFAOYSA-N
XLogP2.31
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 52.31
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 N-methyl-N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111906530
tert-butyl N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-N-methylcarbamate
CID 111150916
tert-butyl N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111280858
tert-butyl N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 110978486
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906334
tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111665115
tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111656011
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
3-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111904744
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905541
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905212
1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111904492

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide (CID 111905210) is tert-butyl N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide is CCN/C(=N\CCCn1cccn1)NCCN(C)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?
The InChIKey is JMYSHUBHZRNSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O2.HI/c1-6-18-15(19-9-7-12-23-13-8-10-21-23)20-11-14-22(5)16(24)25-17(2,3)4;/h8,10,13H,6-7,9,11-12,14H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide?
tert-butyl N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide has a molecular weight of 480.40 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 111905210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).