[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate

C22H25BrN2O6 — CID 16501031

IUPAC[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCC(=O)Nc2ccc(Br)cc2C)ccc1OC(C)C
InChIInChI=1S/C22H25BrN2O6/c1-13(2)31-18-8-5-15(10-19(18)29-4)22(28)30-12-21(27)24-11-20(26)25-17-7-6-16(23)9-14(17)3/h5-10,13H,11-12H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyWZKCXSDNWDFBAG-UHFFFAOYSA-N
MW493.35 g/mol
LogP3.47
Rot. Bonds9

About [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate

[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate (PubChem CID 16501031) has the molecular formula C22H25BrN2O6 and a molecular weight of 493.35 g/mol. Its IUPAC name is [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
PubChem CID16501031
Molecular FormulaC22H25BrN2O6
Molecular Weight493.35 g/mol
Exact Mass492.09
IUPAC Name[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCC(=O)Nc2ccc(Br)cc2C)ccc1OC(C)C
InChIInChI=1S/C22H25BrN2O6/c1-13(2)31-18-8-5-15(10-19(18)29-4)22(28)30-12-21(27)24-11-20(26)25-17-7-6-16(23)9-14(17)3/h5-10,13H,11-12H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyWZKCXSDNWDFBAG-UHFFFAOYSA-N
XLogP3.47
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate with MolForge

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501258
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 27739745
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501340
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 27110749
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 27781319
[2-(4-acetamidoanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501375
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515914
2-(5-acetyl-2-methoxyphenyl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]acetamide
CID 30867221
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2573753
[2-(2-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607046
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2539835
N-(4-bromo-2-methylphenyl)-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 55770873

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The IUPAC name of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate (CID 16501031) is [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The canonical SMILES for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate is COc1cc(C(=O)OCC(=O)NCC(=O)Nc2ccc(Br)cc2C)ccc1OC(C)C.
What is the InChIKey of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The InChIKey is WZKCXSDNWDFBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O6/c1-13(2)31-18-8-5-15(10-19(18)29-4)22(28)30-12-21(27)24-11-20(26)25-17-7-6-16(23)9-14(17)3/h5-10,13H,11-12H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate has a molecular weight of 493.35 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate is sourced from PubChem (CID 16501031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).