tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate

C17H31N5O3 — CID 109431281

IUPACtert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate
SMILESCCN(CCN/C(=N\C)NCc1nc(C)c(C)o1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31N5O3/c1-8-22(16(23)25-17(4,5)6)10-9-19-15(18-7)20-11-14-21-12(2)13(3)24-14/h8-11H2,1-7H3,(H2,18,19,20)
InChIKeyFCAIHQKQUFSAHU-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.21
Rot. Bonds6

About tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate

tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate (PubChem CID 109431281) has the molecular formula C17H31N5O3 and a molecular weight of 353.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate
PubChem CID109431281
Molecular FormulaC17H31N5O3
Molecular Weight353.47 g/mol
Exact Mass353.24
IUPAC Nametert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate
SMILESCCN(CCN/C(=N\C)NCc1nc(C)c(C)o1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31N5O3/c1-8-22(16(23)25-17(4,5)6)10-9-19-15(18-7)20-11-14-21-12(2)13(3)24-14/h8-11H2,1-7H3,(H2,18,19,20)
InChIKeyFCAIHQKQUFSAHU-UHFFFAOYSA-N
XLogP2.21
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-propylguanidine
CID 111226767
N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109428440
tert-butyl N-ethyl-N-[2-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111552745
tert-butyl N-[3-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]pentan-3-yl]carbamate
CID 109430131
tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 110982138
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 109429612
tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate
CID 111385136
ethyl 4-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109429648
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636685
2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 109429021
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
CID 109429656
tert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111355937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate (CID 109431281) is tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate is CCN(CCN/C(=N\C)NCc1nc(C)c(C)o1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate?
The InChIKey is FCAIHQKQUFSAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O3/c1-8-22(16(23)25-17(4,5)6)10-9-19-15(18-7)20-11-14-21-12(2)13(3)24-14/h8-11H2,1-7H3,(H2,18,19,20).
What are the key properties of tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate?
tert-butyl N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate has a molecular weight of 353.47 g/mol, XLogP of 2.21, 6 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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 109431281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).