[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate

C23H28N2O5 — CID 9328974

IUPAC[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)CCOc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H28N2O5/c1-16(26)24-18-6-5-7-19(14-18)25-21(27)15-30-22(28)12-13-29-20-10-8-17(9-11-20)23(2,3)4/h5-11,14H,12-13,15H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyIBXFWJBAPLATQK-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.89
Rot. Bonds8

About [2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate

[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate (PubChem CID 9328974) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
PubChem CID9328974
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)CCOc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H28N2O5/c1-16(26)24-18-6-5-7-19(14-18)25-21(27)15-30-22(28)12-13-29-20-10-8-17(9-11-20)23(2,3)4/h5-11,14H,12-13,15H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyIBXFWJBAPLATQK-UHFFFAOYSA-N
XLogP3.89
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-(4-tert-butylphenoxy)propanoate
CID 16534909
[2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841562
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856014
[2-(4-carbamoylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856033
[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 9329071
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856024
[2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856011
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147989
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856003
3-(4-tert-butylphenoxy)-N-(3-chlorophenyl)propanamide
CID 2408222
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 2095980
2-(4-tert-butylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 710366

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate (CID 9328974) is [2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for [2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for [2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate is CC(=O)Nc1cccc(NC(=O)COC(=O)CCOc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of [2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The InChIKey is IBXFWJBAPLATQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-16(26)24-18-6-5-7-19(14-18)25-21(27)15-30-22(28)12-13-29-20-10-8-17(9-11-20)23(2,3)4/h5-11,14H,12-13,15H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of [2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate has a molecular weight of 412.49 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 9328974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).