2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide

C16H35IN4O3 — CID 111499730

IUPAC2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
SMILESCCCCOCCOCCN/C(=N\C)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C16H34N4O3.HI/c1-6-7-9-22-11-12-23-10-8-18-15(17-5)19-13-14(21)20-16(2,3)4;/h6-13H2,1-5H3,(H,20,21)(H2,17,18,19);1H
InChIKeyOCVNPIKWEUABDU-UHFFFAOYSA-N
MW458.39 g/mol
LogP1.52
Rot. Bonds11

About 2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide

2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide (PubChem CID 111499730) has the molecular formula C16H35IN4O3 and a molecular weight of 458.39 g/mol. Its IUPAC name is 2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
PubChem CID111499730
Molecular FormulaC16H35IN4O3
Molecular Weight458.39 g/mol
Exact Mass458.18
IUPAC Name2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
SMILESCCCCOCCOCCN/C(=N\C)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C16H34N4O3.HI/c1-6-7-9-22-11-12-23-10-8-18-15(17-5)19-13-14(21)20-16(2,3)4;/h6-13H2,1-5H3,(H,20,21)(H2,17,18,19);1H
InChIKeyOCVNPIKWEUABDU-UHFFFAOYSA-N
XLogP1.52
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 51.52
H-Bond Donors ≤ 53
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

2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111240098
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111128588
N-tert-butyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]acetamide
CID 111149820
N-tert-butyl-2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 111223979
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide
CID 111128589
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-[2-(2-butoxyethoxy)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111491655
N-tert-butyl-2-[(N-ethyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111384012
methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111383585
N-tert-butyl-2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110965911
methyl 3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111383586
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide (CID 111499730) is 2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide is CCCCOCCOCCN/C(=N\C)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of 2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
The InChIKey is OCVNPIKWEUABDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O3.HI/c1-6-7-9-22-11-12-23-10-8-18-15(17-5)19-13-14(21)20-16(2,3)4;/h6-13H2,1-5H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of 2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide?
2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 1.52, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide is sourced from PubChem (CID 111499730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).