[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(3-acetylphenoxy)acetate

C21H24N2O5 — CID 55827824

IUPAC[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(3-acetylphenoxy)acetate
SMILESCC(=O)c1cccc(OCC(=O)Oc2ccc(N(C)C(=O)NC(C)C)cc2)c1
InChIInChI=1S/C21H24N2O5/c1-14(2)22-21(26)23(4)17-8-10-18(11-9-17)28-20(25)13-27-19-7-5-6-16(12-19)15(3)24/h5-12,14H,13H2,1-4H3,(H,22,26)
InChIKeyPYJJKOJASFXLPJ-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.43
Rot. Bonds7

About [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(3-acetylphenoxy)acetate

[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(3-acetylphenoxy)acetate (PubChem CID 55827824) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(3-acetylphenoxy)acetate.

Molecular Properties

Compound Name[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(3-acetylphenoxy)acetate
PubChem CID55827824
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(3-acetylphenoxy)acetate
SMILESCC(=O)c1cccc(OCC(=O)Oc2ccc(N(C)C(=O)NC(C)C)cc2)c1
InChIInChI=1S/C21H24N2O5/c1-14(2)22-21(26)23(4)17-8-10-18(11-9-17)28-20(25)13-27-19-7-5-6-16(12-19)15(3)24/h5-12,14H,13H2,1-4H3,(H,22,26)
InChIKeyPYJJKOJASFXLPJ-UHFFFAOYSA-N
XLogP3.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-naphthalen-2-yloxyacetate
CID 55750737
[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(4-methoxyphenoxy)acetate
CID 55750862
methyl 4-[2-(3-acetylphenoxy)acetyl]oxybenzoate
CID 2677908
(4-ethylphenyl) 2-(3-acetylphenoxy)acetate
CID 78769344
(4-nitrophenyl) 2-(3-acetylphenoxy)acetate
CID 7937392
[4-(4-cyanophenyl)phenyl] 2-(3-acetylphenoxy)acetate
CID 7937393
(3-chlorophenyl) 2-(3-acetylphenoxy)acetate
CID 78777152
(3-acetylphenyl) 2-(4-propoxyphenoxy)acetate
CID 86975480
N-(3-methylbutan-2-yl)-2-[4-[methyl(propan-2-ylcarbamoyl)amino]phenoxy]acetamide
CID 47059923
2-(3-acetylphenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 51141697
(3-acetylphenyl) 2-(2,4,5-trichlorophenoxy)acetate
CID 7924233
2-(3-acetylphenoxy)-N,N-bis(2-methylpropyl)acetamide
CID 78765430

Frequently Asked Questions

What is the IUPAC name of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(3-acetylphenoxy)acetate?
The IUPAC name of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(3-acetylphenoxy)acetate (CID 55827824) is [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(3-acetylphenoxy)acetate.
What is the SMILES notation for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(3-acetylphenoxy)acetate?
The canonical SMILES for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(3-acetylphenoxy)acetate is CC(=O)c1cccc(OCC(=O)Oc2ccc(N(C)C(=O)NC(C)C)cc2)c1.
What is the InChIKey of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(3-acetylphenoxy)acetate?
The InChIKey is PYJJKOJASFXLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14(2)22-21(26)23(4)17-8-10-18(11-9-17)28-20(25)13-27-19-7-5-6-16(12-19)15(3)24/h5-12,14H,13H2,1-4H3,(H,22,26).
What are the key properties of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(3-acetylphenoxy)acetate?
[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(3-acetylphenoxy)acetate has a molecular weight of 384.43 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(3-acetylphenoxy)acetate is sourced from PubChem (CID 55827824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).