N-tert-butyl-2-[[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide

C16H35IN4O2 — CID 111378837

IUPACN-tert-butyl-2-[[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(O)(CC)CC)N(C)CC(=O)NC(C)(C)C.I
InChIInChI=1S/C16H34N4O2.HI/c1-8-16(22,9-2)12-18-14(17-10-3)20(7)11-13(21)19-15(4,5)6;/h22H,8-12H2,1-7H3,(H,17,18)(H,19,21);1H
InChIKeyXSLOPVZIYYKCHH-UHFFFAOYSA-N
MW442.39 g/mol
LogP1.97
Rot. Bonds7

About N-tert-butyl-2-[[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide

N-tert-butyl-2-[[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111378837) has the molecular formula C16H35IN4O2 and a molecular weight of 442.39 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111378837
Molecular FormulaC16H35IN4O2
Molecular Weight442.39 g/mol
Exact Mass442.18
IUPAC NameN-tert-butyl-2-[[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(O)(CC)CC)N(C)CC(=O)NC(C)(C)C.I
InChIInChI=1S/C16H34N4O2.HI/c1-8-16(22,9-2)12-18-14(17-10-3)20(7)11-13(21)19-15(4,5)6;/h22H,8-12H2,1-7H3,(H,17,18)(H,19,21);1H
InChIKeyXSLOPVZIYYKCHH-UHFFFAOYSA-N
XLogP1.97
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[[[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501468
N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(2-methylpropoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111378653
N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111378831
N-tert-butyl-2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111499721
2-[[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N-tert-butylacetamide
CID 111977471
N-tert-butyl-2-[[N-ethyl-N'-[2-(4-fluorophenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111497878
2-[[[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038353
N-tert-butyl-2-[[N-ethyl-N'-(2-naphthalen-1-ylethyl)carbamimidoyl]-methylamino]acetamide
CID 111378678
N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111502668
N-tert-butyl-2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111503564
N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 109403038
N-tert-butyl-2-[[N'-[(3-ethoxy-4-hydroxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]acetamide
CID 111378740

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111378837) is N-tert-butyl-2-[[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\CC(O)(CC)CC)N(C)CC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is XSLOPVZIYYKCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2.HI/c1-8-16(22,9-2)12-18-14(17-10-3)20(7)11-13(21)19-15(4,5)6;/h22H,8-12H2,1-7H3,(H,17,18)(H,19,21);1H.
What are the key properties of N-tert-butyl-2-[[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 442.39 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111378837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).