[3-[2-[acetyl(methyl)amino]propyl]-4-acetyloxyphenyl] acetate

C16H21NO5 — CID 6430863

IUPAC[3-[2-[acetyl(methyl)amino]propyl]-4-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1ccc(OC(C)=O)c(CC(C)N(C)C(C)=O)c1
InChIInChI=1S/C16H21NO5/c1-10(17(5)11(2)18)8-14-9-15(21-12(3)19)6-7-16(14)22-13(4)20/h6-7,9-10H,8H2,1-5H3
InChIKeySMRJGNPFZITSMB-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.95
Rot. Bonds5

About [3-[2-[acetyl(methyl)amino]propyl]-4-acetyloxyphenyl] acetate

[3-[2-[acetyl(methyl)amino]propyl]-4-acetyloxyphenyl] acetate (PubChem CID 6430863) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is [3-[2-[acetyl(methyl)amino]propyl]-4-acetyloxyphenyl] acetate.

Molecular Properties

Compound Name[3-[2-[acetyl(methyl)amino]propyl]-4-acetyloxyphenyl] acetate
PubChem CID6430863
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name[3-[2-[acetyl(methyl)amino]propyl]-4-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1ccc(OC(C)=O)c(CC(C)N(C)C(C)=O)c1
InChIInChI=1S/C16H21NO5/c1-10(17(5)11(2)18)8-14-9-15(21-12(3)19)6-7-16(14)22-13(4)20/h6-7,9-10H,8H2,1-5H3
InChIKeySMRJGNPFZITSMB-UHFFFAOYSA-N
XLogP1.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[acetyl(methyl)amino]propyl]-4-acetyloxyphenyl] acetate?
The IUPAC name of [3-[2-[acetyl(methyl)amino]propyl]-4-acetyloxyphenyl] acetate (CID 6430863) is [3-[2-[acetyl(methyl)amino]propyl]-4-acetyloxyphenyl] acetate.
What is the SMILES notation for [3-[2-[acetyl(methyl)amino]propyl]-4-acetyloxyphenyl] acetate?
The canonical SMILES for [3-[2-[acetyl(methyl)amino]propyl]-4-acetyloxyphenyl] acetate is CC(=O)Oc1ccc(OC(C)=O)c(CC(C)N(C)C(C)=O)c1.
What is the InChIKey of [3-[2-[acetyl(methyl)amino]propyl]-4-acetyloxyphenyl] acetate?
The InChIKey is SMRJGNPFZITSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-10(17(5)11(2)18)8-14-9-15(21-12(3)19)6-7-16(14)22-13(4)20/h6-7,9-10H,8H2,1-5H3.
What are the key properties of [3-[2-[acetyl(methyl)amino]propyl]-4-acetyloxyphenyl] acetate?
[3-[2-[acetyl(methyl)amino]propyl]-4-acetyloxyphenyl] acetate has a molecular weight of 307.35 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[acetyl(methyl)amino]propyl]-4-acetyloxyphenyl] acetate is sourced from PubChem (CID 6430863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).