2-[[ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one

C19H26N2O6 — CID 46214886

IUPAC2-[[ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one
SMILESCCN(CCCN(CC)Cc1occc(=O)c1O)Cc1occc(=O)c1O
InChIInChI=1S/C19H26N2O6/c1-3-20(12-16-18(24)14(22)6-10-26-16)8-5-9-21(4-2)13-17-19(25)15(23)7-11-27-17/h6-7,10-11,24-25H,3-5,8-9,12-13H2,1-2H3
InChIKeyUHLUNFUJANRKFI-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.74
Rot. Bonds10

About 2-[[ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one

2-[[ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one (PubChem CID 46214886) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[[ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one
PubChem CID46214886
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name2-[[ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one
SMILESCCN(CCCN(CC)Cc1occc(=O)c1O)Cc1occc(=O)c1O
InChIInChI=1S/C19H26N2O6/c1-3-20(12-16-18(24)14(22)6-10-26-16)8-5-9-21(4-2)13-17-19(25)15(23)7-11-27-17/h6-7,10-11,24-25H,3-5,8-9,12-13H2,1-2H3
InChIKeyUHLUNFUJANRKFI-UHFFFAOYSA-N
XLogP1.74
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one?
The IUPAC name of 2-[[ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one (CID 46214886) is 2-[[ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one.
What is the SMILES notation for 2-[[ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one?
The canonical SMILES for 2-[[ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one is CCN(CCCN(CC)Cc1occc(=O)c1O)Cc1occc(=O)c1O.
What is the InChIKey of 2-[[ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one?
The InChIKey is UHLUNFUJANRKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-3-20(12-16-18(24)14(22)6-10-26-16)8-5-9-21(4-2)13-17-19(25)15(23)7-11-27-17/h6-7,10-11,24-25H,3-5,8-9,12-13H2,1-2H3.
What are the key properties of 2-[[ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one?
2-[[ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one has a molecular weight of 378.43 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one is sourced from PubChem (CID 46214886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).