[2-(benzylamino)-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate

C24H21BrN2O5 — CID 42965792

IUPAC[2-(benzylamino)-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate
SMILESO=C(COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1)NCc1ccccc1
InChIInChI=1S/C24H21BrN2O5/c25-18-10-12-19(13-11-18)27-23(29)16-31-21-9-5-4-8-20(21)24(30)32-15-22(28)26-14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,26,28)(H,27,29)
InChIKeyNHCOBAPDPBQAJI-UHFFFAOYSA-N
MW497.35 g/mol
LogP3.94
Rot. Bonds9

About [2-(benzylamino)-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate

[2-(benzylamino)-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate (PubChem CID 42965792) has the molecular formula C24H21BrN2O5 and a molecular weight of 497.35 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate
PubChem CID42965792
Molecular FormulaC24H21BrN2O5
Molecular Weight497.35 g/mol
Exact Mass496.06
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate
SMILESO=C(COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1)NCc1ccccc1
InChIInChI=1S/C24H21BrN2O5/c25-18-10-12-19(13-11-18)27-23(29)16-31-21-9-5-4-8-20(21)24(30)32-15-22(28)26-14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,26,28)(H,27,29)
InChIKeyNHCOBAPDPBQAJI-UHFFFAOYSA-N
XLogP3.94
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.35
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-anilino-2-oxoethoxy)-N-benzylbenzamide
CID 4800998
2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide
CID 46937197
N-(4-bromophenyl)-2-[2-[[(2-hydroxybenzoyl)amino]carbamoyl]phenoxy]acetamide
CID 30156322
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate
CID 35950064
2-[2-(benzylamino)-2-oxoethoxy]-N-(3,5-dimethylphenyl)benzamide
CID 174959966
2-[2-(4-bromoanilino)-2-oxoethoxy]-N-(2,2,2-trifluoroethyl)benzamide
CID 52897026
2-[2-(2-aminoethyl)phenoxy]-N-(4-bromophenyl)acetamide
CID 60905403
2-(2-amino-4-bromophenoxy)-N-benzylacetamide
CID 65429040
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 7951720
N-benzyl-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethoxy]benzamide
CID 34092044
[2-(benzylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 4622092
2-[2-(4-bromoanilino)-2-oxoethoxy]-N-cyclopropylbenzamide
CID 46663703

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate (CID 42965792) is [2-(benzylamino)-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate is O=C(COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate?
The InChIKey is NHCOBAPDPBQAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O5/c25-18-10-12-19(13-11-18)27-23(29)16-31-21-9-5-4-8-20(21)24(30)32-15-22(28)26-14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,26,28)(H,27,29).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate?
[2-(benzylamino)-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate has a molecular weight of 497.35 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 42965792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).