ethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide

C19H35IN4O3 — CID 111594073

IUPACethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C19H34N4O3.HI/c1-6-25-17(24)11-9-7-8-10-12-21-18(20-5)23-14-16-22-13-15(26-16)19(2,3)4;/h13H,6-12,14H2,1-5H3,(H2,20,21,23);1H
InChIKeyAUOXNNFZIOEXOF-UHFFFAOYSA-N
MW494.42 g/mol
LogP3.77
Rot. Bonds10

About ethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide

ethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111594073) has the molecular formula C19H35IN4O3 and a molecular weight of 494.42 g/mol. Its IUPAC name is ethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID111594073
Molecular FormulaC19H35IN4O3
Molecular Weight494.42 g/mol
Exact Mass494.18
IUPAC Nameethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C19H34N4O3.HI/c1-6-25-17(24)11-9-7-8-10-12-21-18(20-5)23-14-16-22-13-15(26-16)19(2,3)4;/h13H,6-12,14H2,1-5H3,(H2,20,21,23);1H
InChIKeyAUOXNNFZIOEXOF-UHFFFAOYSA-N
XLogP3.77
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.77
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'}

Analyze ethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide with MolForge

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Related Compounds

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111594870
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111594871
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
CID 111594654
1-(3-butoxypropyl)-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111595502
4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111593407
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(dipropylamino)propyl]-2-methylguanidine;hydroiodide
CID 111595749
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111595266
ethyl 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109429648
ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 111151917
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
CID 111594504
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 111592647
ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate
CID 110954738

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of ethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide (CID 111594073) is ethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for ethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for ethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide is CCOC(=O)CCCCCCN/C(=N\C)NCc1ncc(C(C)(C)C)o1.I.
What is the InChIKey of ethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is AUOXNNFZIOEXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3.HI/c1-6-25-17(24)11-9-7-8-10-12-21-18(20-5)23-14-16-22-13-15(26-16)19(2,3)4;/h13H,6-12,14H2,1-5H3,(H2,20,21,23);1H.
What are the key properties of ethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
ethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111594073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).