[2-acetyloxy-4-[1-(octylamino)-1-oxopropan-2-yl]phenyl] acetate

C21H31NO5 — CID 139641581

IUPAC[2-acetyloxy-4-[1-(octylamino)-1-oxopropan-2-yl]phenyl] acetate
SMILESCCCCCCCCNC(=O)C(C)c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C21H31NO5/c1-5-6-7-8-9-10-13-22-21(25)15(2)18-11-12-19(26-16(3)23)20(14-18)27-17(4)24/h11-12,14-15H,5-10,13H2,1-4H3,(H,22,25)
InChIKeyJNVSPAHEDOXYBS-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.12
Rot. Bonds11

About [2-acetyloxy-4-[1-(octylamino)-1-oxopropan-2-yl]phenyl] acetate

[2-acetyloxy-4-[1-(octylamino)-1-oxopropan-2-yl]phenyl] acetate (PubChem CID 139641581) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is [2-acetyloxy-4-[1-(octylamino)-1-oxopropan-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[1-(octylamino)-1-oxopropan-2-yl]phenyl] acetate
PubChem CID139641581
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name[2-acetyloxy-4-[1-(octylamino)-1-oxopropan-2-yl]phenyl] acetate
SMILESCCCCCCCCNC(=O)C(C)c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C21H31NO5/c1-5-6-7-8-9-10-13-22-21(25)15(2)18-11-12-19(26-16(3)23)20(14-18)27-17(4)24/h11-12,14-15H,5-10,13H2,1-4H3,(H,22,25)
InChIKeyJNVSPAHEDOXYBS-UHFFFAOYSA-N
XLogP4.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-acetyloxy-4-[1-(decylamino)-1-oxopropan-2-yl]phenyl] acetate
CID 139641573
[2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate
CID 14096949
2-(3,4-dihydroxyphenyl)-N-octylpropanamide
CID 139641564
2-(3,4-dihydroxyphenyl)-N-hexylpropanamide
CID 67829900
2-(3-bromophenyl)-N-hexylpropanamide
CID 176514304
[2-acetyloxy-4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]phenyl] acetate
CID 139641569
[2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate
CID 163214286
N-butyl-2-(3,4-dimethoxyphenyl)-3-methylbutanamide
CID 110300926
N-butyl-2-phenylpropanamide
CID 101453557
2-methyl-2-[4-[1-oxo-1-(pentylamino)propan-2-yl]phenoxy]propanoic acid
CID 67636991
[2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate
CID 139641545
[4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate
CID 539820

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[1-(octylamino)-1-oxopropan-2-yl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[1-(octylamino)-1-oxopropan-2-yl]phenyl] acetate (CID 139641581) is [2-acetyloxy-4-[1-(octylamino)-1-oxopropan-2-yl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[1-(octylamino)-1-oxopropan-2-yl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[1-(octylamino)-1-oxopropan-2-yl]phenyl] acetate is CCCCCCCCNC(=O)C(C)c1ccc(OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of [2-acetyloxy-4-[1-(octylamino)-1-oxopropan-2-yl]phenyl] acetate?
The InChIKey is JNVSPAHEDOXYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-5-6-7-8-9-10-13-22-21(25)15(2)18-11-12-19(26-16(3)23)20(14-18)27-17(4)24/h11-12,14-15H,5-10,13H2,1-4H3,(H,22,25).
What are the key properties of [2-acetyloxy-4-[1-(octylamino)-1-oxopropan-2-yl]phenyl] acetate?
[2-acetyloxy-4-[1-(octylamino)-1-oxopropan-2-yl]phenyl] acetate has a molecular weight of 377.48 g/mol, XLogP of 4.12, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[1-(octylamino)-1-oxopropan-2-yl]phenyl] acetate is sourced from PubChem (CID 139641581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).