(2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate

C18H17BrN2O6 — CID 55308946

IUPAC(2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(N)=O)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O6/c1-25-15-8-11(18(24)27-9-16(20)22)2-7-14(15)26-10-17(23)21-13-5-3-12(19)4-6-13/h2-8H,9-10H2,1H3,(H2,20,22)(H,21,23)
InChIKeyFWRZMGJDWCWWDV-UHFFFAOYSA-N
MW437.25 g/mol
LogP2.12
Rot. Bonds8

About (2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate

(2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate (PubChem CID 55308946) has the molecular formula C18H17BrN2O6 and a molecular weight of 437.25 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
PubChem CID55308946
Molecular FormulaC18H17BrN2O6
Molecular Weight437.25 g/mol
Exact Mass436.03
IUPAC Name(2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(N)=O)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O6/c1-25-15-8-11(18(24)27-9-16(20)22)2-7-14(15)26-10-17(23)21-13-5-3-12(19)4-6-13/h2-8H,9-10H2,1H3,(H2,20,22)(H,21,23)
InChIKeyFWRZMGJDWCWWDV-UHFFFAOYSA-N
XLogP2.12
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.25
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate with MolForge

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Related Compounds

(2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55354796
2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55453302
phenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 2369072
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55308624
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55539997
[2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25439557
N-(4-bromophenyl)-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 46486629
2-(4-bromophenoxy)-N-(3,4-dimethoxyphenyl)acetamide
CID 2303718
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678401
[2-(4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501342
N-(4-bromophenyl)-2-(5-formyl-2-methoxyphenoxy)acetamide
CID 7611543
(2-naphthalen-2-yl-2-oxoethyl) 3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]benzoate
CID 16534890

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate?
The IUPAC name of (2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate (CID 55308946) is (2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate is COc1cc(C(=O)OCC(N)=O)ccc1OCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate?
The InChIKey is FWRZMGJDWCWWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O6/c1-25-15-8-11(18(24)27-9-16(20)22)2-7-14(15)26-10-17(23)21-13-5-3-12(19)4-6-13/h2-8H,9-10H2,1H3,(H2,20,22)(H,21,23).
What are the key properties of (2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate?
(2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate has a molecular weight of 437.25 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate is sourced from PubChem (CID 55308946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).