2-(diethylamino)ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate

C19H30N2O7 — CID 2728758

IUPAC2-(diethylamino)ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H30N2O7/c1-3-21(4-2)9-10-27-19(26)12-5-7-13(8-6-12)20-18-17(25)16(24)15(23)14(11-22)28-18/h5-8,14-18,20,22-25H,3-4,9-11H2,1-2H3/t14-,15-,16+,17-,18-/m1/s1
InChIKeyLIVMDPJVEVUASE-UYTYNIKBSA-N
MW398.46 g/mol
LogP-0.60
Rot. Bonds9

About 2-(diethylamino)ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate

2-(diethylamino)ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate (PubChem CID 2728758) has the molecular formula C19H30N2O7 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate
PubChem CID2728758
Molecular FormulaC19H30N2O7
Molecular Weight398.46 g/mol
Exact Mass398.21
IUPAC Name2-(diethylamino)ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H30N2O7/c1-3-21(4-2)9-10-27-19(26)12-5-7-13(8-6-12)20-18-17(25)16(24)15(23)14(11-22)28-18/h5-8,14-18,20,22-25H,3-4,9-11H2,1-2H3/t14-,15-,16+,17-,18-/m1/s1
InChIKeyLIVMDPJVEVUASE-UYTYNIKBSA-N
XLogP-0.60
TPSA131.72 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate (CID 2728758) is 2-(diethylamino)ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate is CCN(CC)CCOC(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate?
The InChIKey is LIVMDPJVEVUASE-UYTYNIKBSA-N. The full InChI is InChI=1S/C19H30N2O7/c1-3-21(4-2)9-10-27-19(26)12-5-7-13(8-6-12)20-18-17(25)16(24)15(23)14(11-22)28-18/h5-8,14-18,20,22-25H,3-4,9-11H2,1-2H3/t14-,15-,16+,17-,18-/m1/s1.
What are the key properties of 2-(diethylamino)ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate?
2-(diethylamino)ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate has a molecular weight of 398.46 g/mol, XLogP of -0.60, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate is sourced from PubChem (CID 2728758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).