butan-2-yl 2-(2-benzoyl-4-bromoanilino)acetate

C19H20BrNO3 — CID 4500312

IUPACbutan-2-yl 2-(2-benzoyl-4-bromoanilino)acetate
SMILESCCC(C)OC(=O)CNc1ccc(Br)cc1C(=O)c1ccccc1
InChIInChI=1S/C19H20BrNO3/c1-3-13(2)24-18(22)12-21-17-10-9-15(20)11-16(17)19(23)14-7-5-4-6-8-14/h4-11,13,21H,3,12H2,1-2H3
InChIKeyLNXAICMZZBVDGS-UHFFFAOYSA-N
MW390.28 g/mol
LogP4.43
Rot. Bonds7

About butan-2-yl 2-(2-benzoyl-4-bromoanilino)acetate

butan-2-yl 2-(2-benzoyl-4-bromoanilino)acetate (PubChem CID 4500312) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is butan-2-yl 2-(2-benzoyl-4-bromoanilino)acetate.

Molecular Properties

Compound Namebutan-2-yl 2-(2-benzoyl-4-bromoanilino)acetate
PubChem CID4500312
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Namebutan-2-yl 2-(2-benzoyl-4-bromoanilino)acetate
SMILESCCC(C)OC(=O)CNc1ccc(Br)cc1C(=O)c1ccccc1
InChIInChI=1S/C19H20BrNO3/c1-3-13(2)24-18(22)12-21-17-10-9-15(20)11-16(17)19(23)14-7-5-4-6-8-14/h4-11,13,21H,3,12H2,1-2H3
InChIKeyLNXAICMZZBVDGS-UHFFFAOYSA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

2-(2-benzoyl-4-bromoanilino)-N-(4-methoxyphenyl)acetamide
CID 4500110
2-(2-benzoyl-4-bromoanilino)-N,N-dibenzylacetamide
CID 4500308
4-[[2-(2-benzoyl-4-bromoanilino)acetyl]amino]benzoic acid
CID 4500113
[5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone
CID 154392827
N-(2-benzoyl-4-bromophenyl)-2-methoxyacetamide
CID 166884610
2-(2-benzoylanilino)-1-(4-bromophenyl)ethanone
CID 110825563
(2-benzoyl-4-bromophenyl)thiourea
CID 169360025
methyl 2-[4-bromo-2-(2-oxochromene-3-carbonyl)anilino]acetate
CID 22305679
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
N-(2-benzoyl-4-bromophenyl)-3,4-dimethoxybenzamide
CID 21204048
[2-(ethylamino)phenyl]-phenylmethanone
CID 3661027
(2S)-N-(2-benzoyl-4-bromophenyl)-2-morpholin-4-ium-4-ylpropanamide
CID 7390847

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-(2-benzoyl-4-bromoanilino)acetate?
The IUPAC name of butan-2-yl 2-(2-benzoyl-4-bromoanilino)acetate (CID 4500312) is butan-2-yl 2-(2-benzoyl-4-bromoanilino)acetate.
What is the SMILES notation for butan-2-yl 2-(2-benzoyl-4-bromoanilino)acetate?
The canonical SMILES for butan-2-yl 2-(2-benzoyl-4-bromoanilino)acetate is CCC(C)OC(=O)CNc1ccc(Br)cc1C(=O)c1ccccc1.
What is the InChIKey of butan-2-yl 2-(2-benzoyl-4-bromoanilino)acetate?
The InChIKey is LNXAICMZZBVDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-3-13(2)24-18(22)12-21-17-10-9-15(20)11-16(17)19(23)14-7-5-4-6-8-14/h4-11,13,21H,3,12H2,1-2H3.
What are the key properties of butan-2-yl 2-(2-benzoyl-4-bromoanilino)acetate?
butan-2-yl 2-(2-benzoyl-4-bromoanilino)acetate has a molecular weight of 390.28 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-(2-benzoyl-4-bromoanilino)acetate is sourced from PubChem (CID 4500312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).