2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid

C14H18BrClN2O3 — CID 79812553

IUPAC2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NCC(=O)Nc1ccc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C14H18BrClN2O3/c1-3-14(4-2,13(20)21)17-8-12(19)18-11-6-5-9(15)7-10(11)16/h5-7,17H,3-4,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCFXNPWICDGQGNM-UHFFFAOYSA-N
MW377.67 g/mol
LogP3.27
Rot. Bonds7

About 2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid

2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid (PubChem CID 79812553) has the molecular formula C14H18BrClN2O3 and a molecular weight of 377.67 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid
PubChem CID79812553
Molecular FormulaC14H18BrClN2O3
Molecular Weight377.67 g/mol
Exact Mass376.02
IUPAC Name2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NCC(=O)Nc1ccc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C14H18BrClN2O3/c1-3-14(4-2,13(20)21)17-8-12(19)18-11-6-5-9(15)7-10(11)16/h5-7,17H,3-4,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCFXNPWICDGQGNM-UHFFFAOYSA-N
XLogP3.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.67
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466879
2-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263865
N-(4-bromo-2-chlorophenyl)-2-hydroxyacetamide
CID 43558842
N-(4-bromo-2-chlorophenyl)-2-(prop-2-ynylamino)acetamide
CID 112722691
3-amino-N-(4-bromo-2-chlorophenyl)-3-methylbutanamide
CID 64684964
2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid
CID 79812941
N-(4-bromo-2-chlorophenyl)-2-tert-butylsulfanylacetamide
CID 78780727
N-(4-bromo-2-chlorophenyl)-2-(4-bromophenyl)acetamide
CID 7924446
3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60834103
N-(4-bromo-2-chlorophenyl)-3-(propan-2-ylamino)propanamide
CID 54925056
2-[2-(4-bromo-2-chloroanilino)-2-oxoethoxy]acetic acid
CID 60662460
N-(4-bromo-2-chlorophenyl)-2-cyanoacetamide
CID 43347407

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid (CID 79812553) is 2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid is CCC(CC)(NCC(=O)Nc1ccc(Br)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid?
The InChIKey is CFXNPWICDGQGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O3/c1-3-14(4-2,13(20)21)17-8-12(19)18-11-6-5-9(15)7-10(11)16/h5-7,17H,3-4,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid?
2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid has a molecular weight of 377.67 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid is sourced from PubChem (CID 79812553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).