ethyl 2-[5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate

C14H23FN4O3 — CID 139574366

IUPACethyl 2-[5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate
SMILESCCOC(=O)C(F)n1c(CN(C)N)cnc1C1CCOCC1
InChIInChI=1S/C14H23FN4O3/c1-3-22-14(20)12(15)19-11(9-18(2)16)8-17-13(19)10-4-6-21-7-5-10/h8,10,12H,3-7,9,16H2,1-2H3
InChIKeyLOROZUORWCYSNT-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.11
Rot. Bonds6

About ethyl 2-[5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate

ethyl 2-[5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate (PubChem CID 139574366) has the molecular formula C14H23FN4O3 and a molecular weight of 314.36 g/mol. Its IUPAC name is ethyl 2-[5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-[5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate
PubChem CID139574366
Molecular FormulaC14H23FN4O3
Molecular Weight314.36 g/mol
Exact Mass314.18
IUPAC Nameethyl 2-[5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate
SMILESCCOC(=O)C(F)n1c(CN(C)N)cnc1C1CCOCC1
InChIInChI=1S/C14H23FN4O3/c1-3-22-14(20)12(15)19-11(9-18(2)16)8-17-13(19)10-4-6-21-7-5-10/h8,10,12H,3-7,9,16H2,1-2H3
InChIKeyLOROZUORWCYSNT-UHFFFAOYSA-N
XLogP1.11
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate?
The IUPAC name of ethyl 2-[5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate (CID 139574366) is ethyl 2-[5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate.
What is the SMILES notation for ethyl 2-[5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate?
The canonical SMILES for ethyl 2-[5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate is CCOC(=O)C(F)n1c(CN(C)N)cnc1C1CCOCC1.
What is the InChIKey of ethyl 2-[5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate?
The InChIKey is LOROZUORWCYSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN4O3/c1-3-22-14(20)12(15)19-11(9-18(2)16)8-17-13(19)10-4-6-21-7-5-10/h8,10,12H,3-7,9,16H2,1-2H3.
What are the key properties of ethyl 2-[5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate?
ethyl 2-[5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate has a molecular weight of 314.36 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[amino(methyl)amino]methyl]-2-(oxan-4-yl)imidazol-1-yl]-2-fluoroacetate is sourced from PubChem (CID 139574366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).