tert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate

C13H20N4O4 — CID 140666144

IUPACtert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1cc(OCCON)ccn1
InChIInChI=1S/C13H20N4O4/c1-13(2,3)21-12(18)17-11(14)10-8-9(4-5-16-10)19-6-7-20-15/h4-5,8H,6-7,15H2,1-3H3,(H2,14,17,18)
InChIKeyQMFPPRIXKZZGLJ-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.20
Rot. Bonds5

About tert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate

tert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate (PubChem CID 140666144) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is tert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate
PubChem CID140666144
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Nametert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)c1cc(OCCON)ccn1
InChIInChI=1S/C13H20N4O4/c1-13(2,3)21-12(18)17-11(14)10-8-9(4-5-16-10)19-6-7-20-15/h4-5,8H,6-7,15H2,1-3H3,(H2,14,17,18)
InChIKeyQMFPPRIXKZZGLJ-UHFFFAOYSA-N
XLogP1.20
TPSA119.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-(3-bromopropoxy)pyrazine-2-carboximidoyl]carbamate
CID 147687106
tert-butyl N-(6-bromopyridine-2-carboximidoyl)carbamate
CID 137346533
tert-butyl N-[4-(1-aminooxy-3-hydroxypropan-2-yl)oxybenzenecarboximidoyl]carbamate
CID 140666100
methyl 4-(2-aminoethoxy)pyridine-2-carboxylate
CID 66286147
tert-butyl N-(6-prop-2-enoxy-1-benzothiophene-2-carboximidoyl)carbamate
CID 138059480
tert-butyl N-[3-[4-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]butoxy]benzenecarboximidoyl]carbamate
CID 144860217
tert-butyl N-(3-cyanopyridine-2-carboximidoyl)carbamate;hydrochloride
CID 137346614
tert-butyl N-[4-[4-[2-imino-3-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenoxy]butyl]benzimidazol-1-yl]butoxy]benzenecarboximidoyl]carbamate
CID 140875092
tert-butyl (NZ)-N-[[7-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 155373183
4-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid
CID 66234944
tert-butyl N-(4-hydroxy-1-benzothiophene-2-carboximidoyl)carbamate
CID 137347474
tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate
CID 22631368

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate (CID 140666144) is tert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)c1cc(OCCON)ccn1.
What is the InChIKey of tert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate?
The InChIKey is QMFPPRIXKZZGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-13(2,3)21-12(18)17-11(14)10-8-9(4-5-16-10)19-6-7-20-15/h4-5,8H,6-7,15H2,1-3H3,(H2,14,17,18).
What are the key properties of tert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate?
tert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate has a molecular weight of 296.33 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-aminooxyethoxy)pyridine-2-carboximidoyl]carbamate is sourced from PubChem (CID 140666144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).