[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] heptanoate

C17H25NO5 — CID 135373389

IUPAC[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] heptanoate
SMILESCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C17H25NO5/c1-3-4-5-6-7-17(21)23-12-16(20)18-11-13-8-9-14(19)15(10-13)22-2/h8-10,19H,3-7,11-12H2,1-2H3,(H,18,20)
InChIKeyBOSQFZFFFLEMBU-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.53
Rot. Bonds10

About [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] heptanoate

[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] heptanoate (PubChem CID 135373389) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] heptanoate.

Molecular Properties

Compound Name[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] heptanoate
PubChem CID135373389
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] heptanoate
SMILESCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C17H25NO5/c1-3-4-5-6-7-17(21)23-12-16(20)18-11-13-8-9-14(19)15(10-13)22-2/h8-10,19H,3-7,11-12H2,1-2H3,(H,18,20)
InChIKeyBOSQFZFFFLEMBU-UHFFFAOYSA-N
XLogP2.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.53
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 [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] heptanoate?
The IUPAC name of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] heptanoate (CID 135373389) is [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] heptanoate.
What is the SMILES notation for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] heptanoate?
The canonical SMILES for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] heptanoate is CCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1.
What is the InChIKey of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] heptanoate?
The InChIKey is BOSQFZFFFLEMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-3-4-5-6-7-17(21)23-12-16(20)18-11-13-8-9-14(19)15(10-13)22-2/h8-10,19H,3-7,11-12H2,1-2H3,(H,18,20).
What are the key properties of [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] heptanoate?
[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] heptanoate has a molecular weight of 323.39 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] heptanoate is sourced from PubChem (CID 135373389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).