[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate

C18H17BrN2O4 — CID 9017331

IUPAC[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C18H17BrN2O4/c1-2-20-17(23)12-5-4-8-15(10-12)21-16(22)11-25-18(24)13-6-3-7-14(19)9-13/h3-10H,2,11H2,1H3,(H,20,23)(H,21,22)
InChIKeyFFFKDBSKVUTHRL-UHFFFAOYSA-N
MW405.25 g/mol
LogP2.99
Rot. Bonds6

About [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate

[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate (PubChem CID 9017331) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate
PubChem CID9017331
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C18H17BrN2O4/c1-2-20-17(23)12-5-4-8-15(10-12)21-16(22)11-25-18(24)13-6-3-7-14(19)9-13/h3-10H,2,11H2,1H3,(H,20,23)(H,21,22)
InChIKeyFFFKDBSKVUTHRL-UHFFFAOYSA-N
XLogP2.99
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] benzoate
CID 17393277
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-methylbenzoate
CID 27893664
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079069
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] thiophene-3-carboxylate
CID 8645620
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 9008380
[2-(3-bromoanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628239
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339677
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 9229077
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886696
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate
CID 7663305
1-O-ethyl 4-O-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-but-2-enedioate
CID 9015321
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 9290462

Frequently Asked Questions

What is the IUPAC name of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate?
The IUPAC name of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate (CID 9017331) is [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate.
What is the SMILES notation for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate?
The canonical SMILES for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate is CCNC(=O)c1cccc(NC(=O)COC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate?
The InChIKey is FFFKDBSKVUTHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-2-20-17(23)12-5-4-8-15(10-12)21-16(22)11-25-18(24)13-6-3-7-14(19)9-13/h3-10H,2,11H2,1H3,(H,20,23)(H,21,22).
What are the key properties of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate?
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate has a molecular weight of 405.25 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate is sourced from PubChem (CID 9017331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).