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

C25H29NO7 — CID 19884951

IUPAC2,3-dihydroxybutanedioic acid;N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine
SMILESCN(C)C(CCOc1cccc2ccccc12)c1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C21H23NO.C4H6O6/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;5-1(3(7)8)2(6)4(9)10/h3-14,20H,15-16H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyZZRQIALUCIREFB-UHFFFAOYSA-N
MW455.51 g/mol
LogP2.79
Rot. Bonds9

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

2,3-dihydroxybutanedioic acid;N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine (PubChem CID 19884951) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine
PubChem CID19884951
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name2,3-dihydroxybutanedioic acid;N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine
SMILESCN(C)C(CCOc1cccc2ccccc12)c1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C21H23NO.C4H6O6/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;5-1(3(7)8)2(6)4(9)10/h3-14,20H,15-16H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyZZRQIALUCIREFB-UHFFFAOYSA-N
XLogP2.79
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine (CID 19884951) is 2,3-dihydroxybutanedioic acid;N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine is CN(C)C(CCOc1cccc2ccccc12)c1ccccc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine?
The InChIKey is ZZRQIALUCIREFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO.C4H6O6/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;5-1(3(7)8)2(6)4(9)10/h3-14,20H,15-16H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine?
2,3-dihydroxybutanedioic acid;N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine has a molecular weight of 455.51 g/mol, XLogP of 2.79, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine is sourced from PubChem (CID 19884951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).