(3,5-dimethylphenyl) 2-[3-(propanoylamino)phenoxy]acetate

C19H21NO4 — CID 18870324

IUPAC(3,5-dimethylphenyl) 2-[3-(propanoylamino)phenoxy]acetate
SMILESCCC(=O)Nc1cccc(OCC(=O)Oc2cc(C)cc(C)c2)c1
InChIInChI=1S/C19H21NO4/c1-4-18(21)20-15-6-5-7-16(11-15)23-12-19(22)24-17-9-13(2)8-14(3)10-17/h5-11H,4,12H2,1-3H3,(H,20,21)
InChIKeyHSEZFIGNOFCJTQ-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.64
Rot. Bonds6

About (3,5-dimethylphenyl) 2-[3-(propanoylamino)phenoxy]acetate

(3,5-dimethylphenyl) 2-[3-(propanoylamino)phenoxy]acetate (PubChem CID 18870324) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2-[3-(propanoylamino)phenoxy]acetate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 2-[3-(propanoylamino)phenoxy]acetate
PubChem CID18870324
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(3,5-dimethylphenyl) 2-[3-(propanoylamino)phenoxy]acetate
SMILESCCC(=O)Nc1cccc(OCC(=O)Oc2cc(C)cc(C)c2)c1
InChIInChI=1S/C19H21NO4/c1-4-18(21)20-15-6-5-7-16(11-15)23-12-19(22)24-17-9-13(2)8-14(3)10-17/h5-11H,4,12H2,1-3H3,(H,20,21)
InChIKeyHSEZFIGNOFCJTQ-UHFFFAOYSA-N
XLogP3.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[2-(3-methylphenoxy)acetyl]amino]phenyl]propanamide
CID 883065
(3,5-dimethylphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate
CID 18870412
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenyl] propanoate
CID 17342012
N-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]propanamide
CID 18870253
N-(3-aminophenyl)-2-(3-methylphenoxy)acetamide
CID 16789843
[3-(propanoylamino)phenyl] 3-methylbenzoate
CID 17073233
N-(3-hexoxyphenyl)-2-(3-methylphenoxy)acetamide
CID 17094750
N-[3-[2-(1-hydroxybutan-2-ylamino)-2-oxoethoxy]phenyl]propanamide
CID 50967022
N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenyl]propanamide
CID 17188267
(3-methylphenyl) N-(3-ethoxyphenyl)carbamate
CID 56690131

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 2-[3-(propanoylamino)phenoxy]acetate?
The IUPAC name of (3,5-dimethylphenyl) 2-[3-(propanoylamino)phenoxy]acetate (CID 18870324) is (3,5-dimethylphenyl) 2-[3-(propanoylamino)phenoxy]acetate.
What is the SMILES notation for (3,5-dimethylphenyl) 2-[3-(propanoylamino)phenoxy]acetate?
The canonical SMILES for (3,5-dimethylphenyl) 2-[3-(propanoylamino)phenoxy]acetate is CCC(=O)Nc1cccc(OCC(=O)Oc2cc(C)cc(C)c2)c1.
What is the InChIKey of (3,5-dimethylphenyl) 2-[3-(propanoylamino)phenoxy]acetate?
The InChIKey is HSEZFIGNOFCJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-4-18(21)20-15-6-5-7-16(11-15)23-12-19(22)24-17-9-13(2)8-14(3)10-17/h5-11H,4,12H2,1-3H3,(H,20,21).
What are the key properties of (3,5-dimethylphenyl) 2-[3-(propanoylamino)phenoxy]acetate?
(3,5-dimethylphenyl) 2-[3-(propanoylamino)phenoxy]acetate has a molecular weight of 327.38 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 2-[3-(propanoylamino)phenoxy]acetate is sourced from PubChem (CID 18870324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).