ethyl 2-[[2-(diethylamino)-6-methyl-3-nitro-4-pyridinyl]amino]acetate

C14H22N4O4 — CID 23037346

IUPACethyl 2-[[2-(diethylamino)-6-methyl-3-nitro-4-pyridinyl]amino]acetate
SMILESCCOC(=O)CNc1cc(C)nc(N(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O4/c1-5-17(6-2)14-13(18(20)21)11(8-10(4)16-14)15-9-12(19)22-7-3/h8H,5-7,9H2,1-4H3,(H,15,16)
InChIKeyFOLKHXDSCLCHKB-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.12
Rot. Bonds8

About ethyl 2-[[2-(diethylamino)-6-methyl-3-nitro-4-pyridinyl]amino]acetate

ethyl 2-[[2-(diethylamino)-6-methyl-3-nitro-4-pyridinyl]amino]acetate (PubChem CID 23037346) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 2-[[2-(diethylamino)-6-methyl-3-nitro-4-pyridinyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(diethylamino)-6-methyl-3-nitro-4-pyridinyl]amino]acetate
PubChem CID23037346
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Nameethyl 2-[[2-(diethylamino)-6-methyl-3-nitro-4-pyridinyl]amino]acetate
SMILESCCOC(=O)CNc1cc(C)nc(N(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O4/c1-5-17(6-2)14-13(18(20)21)11(8-10(4)16-14)15-9-12(19)22-7-3/h8H,5-7,9H2,1-4H3,(H,15,16)
InChIKeyFOLKHXDSCLCHKB-UHFFFAOYSA-N
XLogP2.12
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[[2-(diethylamino)-6-methyl-3-nitro-4-pyridinyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(diethylamino)-6-methyl-3-nitro-4-pyridinyl]amino]acetate (CID 23037346) is ethyl 2-[[2-(diethylamino)-6-methyl-3-nitro-4-pyridinyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(diethylamino)-6-methyl-3-nitro-4-pyridinyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(diethylamino)-6-methyl-3-nitro-4-pyridinyl]amino]acetate is CCOC(=O)CNc1cc(C)nc(N(CC)CC)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[2-(diethylamino)-6-methyl-3-nitro-4-pyridinyl]amino]acetate?
The InChIKey is FOLKHXDSCLCHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-5-17(6-2)14-13(18(20)21)11(8-10(4)16-14)15-9-12(19)22-7-3/h8H,5-7,9H2,1-4H3,(H,15,16).
What are the key properties of ethyl 2-[[2-(diethylamino)-6-methyl-3-nitro-4-pyridinyl]amino]acetate?
ethyl 2-[[2-(diethylamino)-6-methyl-3-nitro-4-pyridinyl]amino]acetate has a molecular weight of 310.35 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(diethylamino)-6-methyl-3-nitro-4-pyridinyl]amino]acetate is sourced from PubChem (CID 23037346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).