ethyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate

C18H23NO4 — CID 15578563

IUPACethyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate
SMILESCCOC(=O)CCNCC(O)COc1cccc2ccccc12
InChIInChI=1S/C18H23NO4/c1-2-22-18(21)10-11-19-12-15(20)13-23-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,15,19-20H,2,10-13H2,1H3
InChIKeyFJKXRAQZVPCRAI-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.12
Rot. Bonds9

About ethyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate

ethyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate (PubChem CID 15578563) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate
PubChem CID15578563
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nameethyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate
SMILESCCOC(=O)CCNCC(O)COc1cccc2ccccc12
InChIInChI=1S/C18H23NO4/c1-2-22-18(21)10-11-19-12-15(20)13-23-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,15,19-20H,2,10-13H2,1H3
InChIKeyFJKXRAQZVPCRAI-UHFFFAOYSA-N
XLogP2.12
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate?
The IUPAC name of ethyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate (CID 15578563) is ethyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate is CCOC(=O)CCNCC(O)COc1cccc2ccccc12.
What is the InChIKey of ethyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate?
The InChIKey is FJKXRAQZVPCRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-22-18(21)10-11-19-12-15(20)13-23-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,15,19-20H,2,10-13H2,1H3.
What are the key properties of ethyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate?
ethyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate has a molecular weight of 317.39 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate is sourced from PubChem (CID 15578563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).