(2R,4R)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide

C21H31NO7 — CID 6668634

IUPAC(2R,4R)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOC(CN(C)C(=O)C1=C[C@H](c2ccccc2)C[C@H](OCCOCCO)O1)OC
InChIInChI=1S/C21H31NO7/c1-22(15-20(25-2)26-3)21(24)18-13-17(16-7-5-4-6-8-16)14-19(29-18)28-12-11-27-10-9-23/h4-8,13,17,19-20,23H,9-12,14-15H2,1-3H3/t17-,19+/m0/s1
InChIKeyKBZQCJZDXWABCY-PKOBYXMFSA-N
MW409.48 g/mol
LogP1.50
Rot. Bonds12

About (2R,4R)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4R)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668634) has the molecular formula C21H31NO7 and a molecular weight of 409.48 g/mol. Its IUPAC name is (2R,4R)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668634
Molecular FormulaC21H31NO7
Molecular Weight409.48 g/mol
Exact Mass409.21
IUPAC Name(2R,4R)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOC(CN(C)C(=O)C1=C[C@H](c2ccccc2)C[C@H](OCCOCCO)O1)OC
InChIInChI=1S/C21H31NO7/c1-22(15-20(25-2)26-3)21(24)18-13-17(16-7-5-4-6-8-16)14-19(29-18)28-12-11-27-10-9-23/h4-8,13,17,19-20,23H,9-12,14-15H2,1-3H3/t17-,19+/m0/s1
InChIKeyKBZQCJZDXWABCY-PKOBYXMFSA-N
XLogP1.50
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4R)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668634) is (2R,4R)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4R)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is COC(CN(C)C(=O)C1=C[C@H](c2ccccc2)C[C@H](OCCOCCO)O1)OC.
What is the InChIKey of (2R,4R)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is KBZQCJZDXWABCY-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H31NO7/c1-22(15-20(25-2)26-3)21(24)18-13-17(16-7-5-4-6-8-16)14-19(29-18)28-12-11-27-10-9-23/h4-8,13,17,19-20,23H,9-12,14-15H2,1-3H3/t17-,19+/m0/s1.
What are the key properties of (2R,4R)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 409.48 g/mol, XLogP of 1.50, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).