oxalic acid;2-phenoxy-N-[[(2R,5R)-5-phenyl-1,4-dioxan-2-yl]methyl]ethanamine

C21H25NO7 — CID 25133238

IUPACoxalic acid;2-phenoxy-N-[[(2R,5R)-5-phenyl-1,4-dioxan-2-yl]methyl]ethanamine
SMILESO=C(O)C(=O)O.c1ccc(OCCNC[C@@H]2CO[C@H](c3ccccc3)CO2)cc1
InChIInChI=1S/C19H23NO3.C2H2O4/c1-3-7-16(8-4-1)19-15-22-18(14-23-19)13-20-11-12-21-17-9-5-2-6-10-17;3-1(4)2(5)6/h1-10,18-20H,11-15H2;(H,3,4)(H,5,6)/t18-,19+;/m1./s1
InChIKeyQEUOPZWKWZMSLN-VOMIJIAVSA-N
MW403.43 g/mol
LogP1.97
Rot. Bonds7

About oxalic acid;2-phenoxy-N-[[(2R,5R)-5-phenyl-1,4-dioxan-2-yl]methyl]ethanamine

oxalic acid;2-phenoxy-N-[[(2R,5R)-5-phenyl-1,4-dioxan-2-yl]methyl]ethanamine (PubChem CID 25133238) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is oxalic acid;2-phenoxy-N-[[(2R,5R)-5-phenyl-1,4-dioxan-2-yl]methyl]ethanamine.

Molecular Properties

Compound Nameoxalic acid;2-phenoxy-N-[[(2R,5R)-5-phenyl-1,4-dioxan-2-yl]methyl]ethanamine
PubChem CID25133238
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Nameoxalic acid;2-phenoxy-N-[[(2R,5R)-5-phenyl-1,4-dioxan-2-yl]methyl]ethanamine
SMILESO=C(O)C(=O)O.c1ccc(OCCNC[C@@H]2CO[C@H](c3ccccc3)CO2)cc1
InChIInChI=1S/C19H23NO3.C2H2O4/c1-3-7-16(8-4-1)19-15-22-18(14-23-19)13-20-11-12-21-17-9-5-2-6-10-17;3-1(4)2(5)6/h1-10,18-20H,11-15H2;(H,3,4)(H,5,6)/t18-,19+;/m1./s1
InChIKeyQEUOPZWKWZMSLN-VOMIJIAVSA-N
XLogP1.97
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-phenoxy-N-[[(2R,5R)-5-phenyl-1,4-dioxan-2-yl]methyl]ethanamine?
The IUPAC name of oxalic acid;2-phenoxy-N-[[(2R,5R)-5-phenyl-1,4-dioxan-2-yl]methyl]ethanamine (CID 25133238) is oxalic acid;2-phenoxy-N-[[(2R,5R)-5-phenyl-1,4-dioxan-2-yl]methyl]ethanamine.
What is the SMILES notation for oxalic acid;2-phenoxy-N-[[(2R,5R)-5-phenyl-1,4-dioxan-2-yl]methyl]ethanamine?
The canonical SMILES for oxalic acid;2-phenoxy-N-[[(2R,5R)-5-phenyl-1,4-dioxan-2-yl]methyl]ethanamine is O=C(O)C(=O)O.c1ccc(OCCNC[C@@H]2CO[C@H](c3ccccc3)CO2)cc1.
What is the InChIKey of oxalic acid;2-phenoxy-N-[[(2R,5R)-5-phenyl-1,4-dioxan-2-yl]methyl]ethanamine?
The InChIKey is QEUOPZWKWZMSLN-VOMIJIAVSA-N. The full InChI is InChI=1S/C19H23NO3.C2H2O4/c1-3-7-16(8-4-1)19-15-22-18(14-23-19)13-20-11-12-21-17-9-5-2-6-10-17;3-1(4)2(5)6/h1-10,18-20H,11-15H2;(H,3,4)(H,5,6)/t18-,19+;/m1./s1.
What are the key properties of oxalic acid;2-phenoxy-N-[[(2R,5R)-5-phenyl-1,4-dioxan-2-yl]methyl]ethanamine?
oxalic acid;2-phenoxy-N-[[(2R,5R)-5-phenyl-1,4-dioxan-2-yl]methyl]ethanamine has a molecular weight of 403.43 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-phenoxy-N-[[(2R,5R)-5-phenyl-1,4-dioxan-2-yl]methyl]ethanamine is sourced from PubChem (CID 25133238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).