2,3-dihydroxybutanedioic acid;N-methyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine

C24H27NO7 — CID 19884992

IUPAC2,3-dihydroxybutanedioic acid;N-methyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine
SMILESCNC(CCOc1cccc2ccccc12)c1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C20H21NO.C4H6O6/c1-21-19(17-9-3-2-4-10-17)14-15-22-20-13-7-11-16-8-5-6-12-18(16)20;5-1(3(7)8)2(6)4(9)10/h2-13,19,21H,14-15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyYDZCEFUUSVTJLX-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.45
Rot. Bonds9

About 2,3-dihydroxybutanedioic acid;N-methyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine

2,3-dihydroxybutanedioic acid;N-methyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine (PubChem CID 19884992) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;N-methyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;N-methyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine
PubChem CID19884992
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Name2,3-dihydroxybutanedioic acid;N-methyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine
SMILESCNC(CCOc1cccc2ccccc12)c1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C20H21NO.C4H6O6/c1-21-19(17-9-3-2-4-10-17)14-15-22-20-13-7-11-16-8-5-6-12-18(16)20;5-1(3(7)8)2(6)4(9)10/h2-13,19,21H,14-15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyYDZCEFUUSVTJLX-UHFFFAOYSA-N
XLogP2.45
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;N-methyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;N-methyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine (CID 19884992) is 2,3-dihydroxybutanedioic acid;N-methyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;N-methyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;N-methyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine is CNC(CCOc1cccc2ccccc12)c1ccccc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;N-methyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine?
The InChIKey is YDZCEFUUSVTJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO.C4H6O6/c1-21-19(17-9-3-2-4-10-17)14-15-22-20-13-7-11-16-8-5-6-12-18(16)20;5-1(3(7)8)2(6)4(9)10/h2-13,19,21H,14-15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;N-methyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine?
2,3-dihydroxybutanedioic acid;N-methyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine has a molecular weight of 441.48 g/mol, XLogP of 2.45, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;N-methyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine is sourced from PubChem (CID 19884992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).