2-hydroxy-2-oxoacetate;N-(2-morpholin-4-ylethyl)-2-naphthalen-1-yl-3-(oxolan-2-yl)propan-1-amine

C25H33N2O6- — CID 20975901

IUPAC2-hydroxy-2-oxoacetate;N-(2-morpholin-4-ylethyl)-2-naphthalen-1-yl-3-(oxolan-2-yl)propan-1-amine
SMILESO=C([O-])C(=O)O.c1ccc2c(C(CNCCN3CCOCC3)CC3CCCO3)cccc2c1
InChIInChI=1S/C23H32N2O2.C2H2O4/c1-2-8-22-19(5-1)6-3-9-23(22)20(17-21-7-4-14-27-21)18-24-10-11-25-12-15-26-16-13-25;3-1(4)2(5)6/h1-3,5-6,8-9,20-21,24H,4,7,10-18H2;(H,3,4)(H,5,6)/p-1
InChIKeyIJIBHCHSEUONFH-UHFFFAOYSA-M
MW457.55 g/mol
LogP1.24
Rot. Bonds8

About 2-hydroxy-2-oxoacetate;N-(2-morpholin-4-ylethyl)-2-naphthalen-1-yl-3-(oxolan-2-yl)propan-1-amine

2-hydroxy-2-oxoacetate;N-(2-morpholin-4-ylethyl)-2-naphthalen-1-yl-3-(oxolan-2-yl)propan-1-amine (PubChem CID 20975901) has the molecular formula C25H33N2O6- and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;N-(2-morpholin-4-ylethyl)-2-naphthalen-1-yl-3-(oxolan-2-yl)propan-1-amine.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;N-(2-morpholin-4-ylethyl)-2-naphthalen-1-yl-3-(oxolan-2-yl)propan-1-amine
PubChem CID20975901
Molecular FormulaC25H33N2O6-
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC Name2-hydroxy-2-oxoacetate;N-(2-morpholin-4-ylethyl)-2-naphthalen-1-yl-3-(oxolan-2-yl)propan-1-amine
SMILESO=C([O-])C(=O)O.c1ccc2c(C(CNCCN3CCOCC3)CC3CCCO3)cccc2c1
InChIInChI=1S/C23H32N2O2.C2H2O4/c1-2-8-22-19(5-1)6-3-9-23(22)20(17-21-7-4-14-27-21)18-24-10-11-25-12-15-26-16-13-25;3-1(4)2(5)6/h1-3,5-6,8-9,20-21,24H,4,7,10-18H2;(H,3,4)(H,5,6)/p-1
InChIKeyIJIBHCHSEUONFH-UHFFFAOYSA-M
XLogP1.24
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-hydroxy-2-oxoacetate;N-(2-morpholin-4-ylethyl)-2-naphthalen-1-yl-3-(oxolan-2-yl)propan-1-amine?
The IUPAC name of 2-hydroxy-2-oxoacetate;N-(2-morpholin-4-ylethyl)-2-naphthalen-1-yl-3-(oxolan-2-yl)propan-1-amine (CID 20975901) is 2-hydroxy-2-oxoacetate;N-(2-morpholin-4-ylethyl)-2-naphthalen-1-yl-3-(oxolan-2-yl)propan-1-amine.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;N-(2-morpholin-4-ylethyl)-2-naphthalen-1-yl-3-(oxolan-2-yl)propan-1-amine?
The canonical SMILES for 2-hydroxy-2-oxoacetate;N-(2-morpholin-4-ylethyl)-2-naphthalen-1-yl-3-(oxolan-2-yl)propan-1-amine is O=C([O-])C(=O)O.c1ccc2c(C(CNCCN3CCOCC3)CC3CCCO3)cccc2c1.
What is the InChIKey of 2-hydroxy-2-oxoacetate;N-(2-morpholin-4-ylethyl)-2-naphthalen-1-yl-3-(oxolan-2-yl)propan-1-amine?
The InChIKey is IJIBHCHSEUONFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32N2O2.C2H2O4/c1-2-8-22-19(5-1)6-3-9-23(22)20(17-21-7-4-14-27-21)18-24-10-11-25-12-15-26-16-13-25;3-1(4)2(5)6/h1-3,5-6,8-9,20-21,24H,4,7,10-18H2;(H,3,4)(H,5,6)/p-1.
What are the key properties of 2-hydroxy-2-oxoacetate;N-(2-morpholin-4-ylethyl)-2-naphthalen-1-yl-3-(oxolan-2-yl)propan-1-amine?
2-hydroxy-2-oxoacetate;N-(2-morpholin-4-ylethyl)-2-naphthalen-1-yl-3-(oxolan-2-yl)propan-1-amine has a molecular weight of 457.55 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;N-(2-morpholin-4-ylethyl)-2-naphthalen-1-yl-3-(oxolan-2-yl)propan-1-amine is sourced from PubChem (CID 20975901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).