ethyl 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide

C14H25IN4O3 — CID 109429648

IUPACethyl 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N\C)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C14H24N4O3.HI/c1-5-20-13(19)7-6-8-16-14(15-4)17-9-12-18-10(2)11(3)21-12;/h5-9H2,1-4H3,(H2,15,16,17);1H
InChIKeyYCQAZAZYHMPLJX-UHFFFAOYSA-N
MW424.28 g/mol
LogP1.92
Rot. Bonds7

About ethyl 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide

ethyl 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide (PubChem CID 109429648) has the molecular formula C14H25IN4O3 and a molecular weight of 424.28 g/mol. Its IUPAC name is ethyl 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
PubChem CID109429648
Molecular FormulaC14H25IN4O3
Molecular Weight424.28 g/mol
Exact Mass424.10
IUPAC Nameethyl 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N\C)NCc1nc(C)c(C)o1.I
InChIInChI=1S/C14H24N4O3.HI/c1-5-20-13(19)7-6-8-16-14(15-4)17-9-12-18-10(2)11(3)21-12;/h5-9H2,1-4H3,(H2,15,16,17);1H
InChIKeyYCQAZAZYHMPLJX-UHFFFAOYSA-N
XLogP1.92
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 51.92
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 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide with MolForge

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Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-propylguanidine
CID 111226767
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-fluoropropyl)-2-methylguanidine
CID 109428279
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111559114
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
CID 109429656
N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109428440
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 109429612
2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 109429021
ethyl 7-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111594073
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344983
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2,3,4,5,6-pentamethylphenyl)methyl]guanidine;hydroiodide
CID 109429468
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636685
ethyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-oxoacetate
CID 106375940

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide (CID 109429648) is ethyl 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide is CCOC(=O)CCCN/C(=N\C)NCc1nc(C)c(C)o1.I.
What is the InChIKey of ethyl 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The InChIKey is YCQAZAZYHMPLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3.HI/c1-5-20-13(19)7-6-8-16-14(15-4)17-9-12-18-10(2)11(3)21-12;/h5-9H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of ethyl 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
ethyl 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide has a molecular weight of 424.28 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 109429648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).