4-O-[[2-(aminomethoxymethyl)-4-methoxy-3-pyridinyl]oxymethyl] 1-O-methyl butanedioate

C14H20N2O7 — CID 146594584

IUPAC4-O-[[2-(aminomethoxymethyl)-4-methoxy-3-pyridinyl]oxymethyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OCOc1c(OC)ccnc1COCN
InChIInChI=1S/C14H20N2O7/c1-19-11-5-6-16-10(7-21-8-15)14(11)23-9-22-13(18)4-3-12(17)20-2/h5-6H,3-4,7-9,15H2,1-2H3
InChIKeyYHQRJDUNIUXTPW-UHFFFAOYSA-N
MW328.32 g/mol
LogP0.36
Rot. Bonds10

About 4-O-[[2-(aminomethoxymethyl)-4-methoxy-3-pyridinyl]oxymethyl] 1-O-methyl butanedioate

4-O-[[2-(aminomethoxymethyl)-4-methoxy-3-pyridinyl]oxymethyl] 1-O-methyl butanedioate (PubChem CID 146594584) has the molecular formula C14H20N2O7 and a molecular weight of 328.32 g/mol. Its IUPAC name is 4-O-[[2-(aminomethoxymethyl)-4-methoxy-3-pyridinyl]oxymethyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[[2-(aminomethoxymethyl)-4-methoxy-3-pyridinyl]oxymethyl] 1-O-methyl butanedioate
PubChem CID146594584
Molecular FormulaC14H20N2O7
Molecular Weight328.32 g/mol
Exact Mass328.13
IUPAC Name4-O-[[2-(aminomethoxymethyl)-4-methoxy-3-pyridinyl]oxymethyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OCOc1c(OC)ccnc1COCN
InChIInChI=1S/C14H20N2O7/c1-19-11-5-6-16-10(7-21-8-15)14(11)23-9-22-13(18)4-3-12(17)20-2/h5-6H,3-4,7-9,15H2,1-2H3
InChIKeyYHQRJDUNIUXTPW-UHFFFAOYSA-N
XLogP0.36
TPSA119.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[[2-(aminomethoxymethyl)-4-methoxy-3-pyridinyl]oxymethyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[[2-(aminomethoxymethyl)-4-methoxy-3-pyridinyl]oxymethyl] 1-O-methyl butanedioate (CID 146594584) is 4-O-[[2-(aminomethoxymethyl)-4-methoxy-3-pyridinyl]oxymethyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[[2-(aminomethoxymethyl)-4-methoxy-3-pyridinyl]oxymethyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[[2-(aminomethoxymethyl)-4-methoxy-3-pyridinyl]oxymethyl] 1-O-methyl butanedioate is COC(=O)CCC(=O)OCOc1c(OC)ccnc1COCN.
What is the InChIKey of 4-O-[[2-(aminomethoxymethyl)-4-methoxy-3-pyridinyl]oxymethyl] 1-O-methyl butanedioate?
The InChIKey is YHQRJDUNIUXTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O7/c1-19-11-5-6-16-10(7-21-8-15)14(11)23-9-22-13(18)4-3-12(17)20-2/h5-6H,3-4,7-9,15H2,1-2H3.
What are the key properties of 4-O-[[2-(aminomethoxymethyl)-4-methoxy-3-pyridinyl]oxymethyl] 1-O-methyl butanedioate?
4-O-[[2-(aminomethoxymethyl)-4-methoxy-3-pyridinyl]oxymethyl] 1-O-methyl butanedioate has a molecular weight of 328.32 g/mol, XLogP of 0.36, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[2-(aminomethoxymethyl)-4-methoxy-3-pyridinyl]oxymethyl] 1-O-methyl butanedioate is sourced from PubChem (CID 146594584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).