[2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate

C20H22BrNO4 — CID 7647754

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1Br
InChIInChI=1S/C20H22BrNO4/c1-20(2,3)14-6-8-15(9-7-14)22-18(23)12-26-19(24)13-5-10-17(25-4)16(21)11-13/h5-11H,12H2,1-4H3,(H,22,23)
InChIKeyKHGNCTACCGZWDS-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.55
Rot. Bonds5

About [2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate

[2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate (PubChem CID 7647754) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
PubChem CID7647754
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1Br
InChIInChI=1S/C20H22BrNO4/c1-20(2,3)14-6-8-15(9-7-14)22-18(23)12-26-19(24)13-5-10-17(25-4)16(21)11-13/h5-11H,12H2,1-4H3,(H,22,23)
InChIKeyKHGNCTACCGZWDS-UHFFFAOYSA-N
XLogP4.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7814936
[2-(4-tert-butylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214375
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8876083
[2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8528824
[2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2535262
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647849
[2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7541303
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-bromo-4-methoxybenzoate
CID 8876068
2-(2-bromo-4-tert-butylphenoxy)-N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]acetamide
CID 17350659
[2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53270028
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875890
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8540649

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate (CID 7647754) is [2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1Br.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate?
The InChIKey is KHGNCTACCGZWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-20(2,3)14-6-8-15(9-7-14)22-18(23)12-26-19(24)13-5-10-17(25-4)16(21)11-13/h5-11H,12H2,1-4H3,(H,22,23).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate?
[2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate has a molecular weight of 420.30 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 7647754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).