2,3-dihydroxybutanedioic acid;1-(4-methoxyphenyl)-N-methyl-3-(6-methylnaphthalen-1-yl)oxypropan-1-amine

C26H31NO8 — CID 19884990

IUPAC2,3-dihydroxybutanedioic acid;1-(4-methoxyphenyl)-N-methyl-3-(6-methylnaphthalen-1-yl)oxypropan-1-amine
SMILESCNC(CCOc1cccc2cc(C)ccc12)c1ccc(OC)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H25NO2.C4H6O6/c1-16-7-12-20-18(15-16)5-4-6-22(20)25-14-13-21(23-2)17-8-10-19(24-3)11-9-17;5-1(3(7)8)2(6)4(9)10/h4-12,15,21,23H,13-14H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyFWGHVLMFGBMYPP-UHFFFAOYSA-N
MW485.53 g/mol
LogP2.76
Rot. Bonds10

About 2,3-dihydroxybutanedioic acid;1-(4-methoxyphenyl)-N-methyl-3-(6-methylnaphthalen-1-yl)oxypropan-1-amine

2,3-dihydroxybutanedioic acid;1-(4-methoxyphenyl)-N-methyl-3-(6-methylnaphthalen-1-yl)oxypropan-1-amine (PubChem CID 19884990) has the molecular formula C26H31NO8 and a molecular weight of 485.53 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;1-(4-methoxyphenyl)-N-methyl-3-(6-methylnaphthalen-1-yl)oxypropan-1-amine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;1-(4-methoxyphenyl)-N-methyl-3-(6-methylnaphthalen-1-yl)oxypropan-1-amine
PubChem CID19884990
Molecular FormulaC26H31NO8
Molecular Weight485.53 g/mol
Exact Mass485.20
IUPAC Name2,3-dihydroxybutanedioic acid;1-(4-methoxyphenyl)-N-methyl-3-(6-methylnaphthalen-1-yl)oxypropan-1-amine
SMILESCNC(CCOc1cccc2cc(C)ccc12)c1ccc(OC)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H25NO2.C4H6O6/c1-16-7-12-20-18(15-16)5-4-6-22(20)25-14-13-21(23-2)17-8-10-19(24-3)11-9-17;5-1(3(7)8)2(6)4(9)10/h4-12,15,21,23H,13-14H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyFWGHVLMFGBMYPP-UHFFFAOYSA-N
XLogP2.76
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;1-(4-methoxyphenyl)-N-methyl-3-(6-methylnaphthalen-1-yl)oxypropan-1-amine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;1-(4-methoxyphenyl)-N-methyl-3-(6-methylnaphthalen-1-yl)oxypropan-1-amine (CID 19884990) is 2,3-dihydroxybutanedioic acid;1-(4-methoxyphenyl)-N-methyl-3-(6-methylnaphthalen-1-yl)oxypropan-1-amine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;1-(4-methoxyphenyl)-N-methyl-3-(6-methylnaphthalen-1-yl)oxypropan-1-amine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;1-(4-methoxyphenyl)-N-methyl-3-(6-methylnaphthalen-1-yl)oxypropan-1-amine is CNC(CCOc1cccc2cc(C)ccc12)c1ccc(OC)cc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;1-(4-methoxyphenyl)-N-methyl-3-(6-methylnaphthalen-1-yl)oxypropan-1-amine?
The InChIKey is FWGHVLMFGBMYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2.C4H6O6/c1-16-7-12-20-18(15-16)5-4-6-22(20)25-14-13-21(23-2)17-8-10-19(24-3)11-9-17;5-1(3(7)8)2(6)4(9)10/h4-12,15,21,23H,13-14H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;1-(4-methoxyphenyl)-N-methyl-3-(6-methylnaphthalen-1-yl)oxypropan-1-amine?
2,3-dihydroxybutanedioic acid;1-(4-methoxyphenyl)-N-methyl-3-(6-methylnaphthalen-1-yl)oxypropan-1-amine has a molecular weight of 485.53 g/mol, XLogP of 2.76, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;1-(4-methoxyphenyl)-N-methyl-3-(6-methylnaphthalen-1-yl)oxypropan-1-amine is sourced from PubChem (CID 19884990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).