2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid

C20H25ClN2O7 — CID 118984414

IUPAC2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C16H19ClN2O.C4H6O6/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-1(3(7)8)2(6)4(9)10/h3-10,16H,11-12H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m01/s1
InChIKeyYNDXBZSTECRKLI-RAUFAAFNSA-N
MW440.88 g/mol
LogP1.28
Rot. Bonds9

About 2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid

2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 118984414) has the molecular formula C20H25ClN2O7 and a molecular weight of 440.88 g/mol. Its IUPAC name is 2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID118984414
Molecular FormulaC20H25ClN2O7
Molecular Weight440.88 g/mol
Exact Mass440.14
IUPAC Name2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C16H19ClN2O.C4H6O6/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-1(3(7)8)2(6)4(9)10/h3-10,16H,11-12H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m01/s1
InChIKeyYNDXBZSTECRKLI-RAUFAAFNSA-N
XLogP1.28
TPSA140.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 118984414) is 2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid is CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is YNDXBZSTECRKLI-RAUFAAFNSA-N. The full InChI is InChI=1S/C16H19ClN2O.C4H6O6/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-1(3(7)8)2(6)4(9)10/h3-10,16H,11-12H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m01/s1.
What are the key properties of 2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid?
2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 440.88 g/mol, XLogP of 1.28, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 118984414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).