3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid

C14H19BrN2O3 — CID 62827479

IUPAC3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid
SMILESCCN(CC(=O)Nc1ccccc1Br)C(C)CC(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-3-17(10(2)8-14(19)20)9-13(18)16-12-7-5-4-6-11(12)15/h4-7,10H,3,8-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyWJRCLIKBIQXBIH-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.57
Rot. Bonds7

About 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid

3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid (PubChem CID 62827479) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid
PubChem CID62827479
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid
SMILESCCN(CC(=O)Nc1ccccc1Br)C(C)CC(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-3-17(10(2)8-14(19)20)9-13(18)16-12-7-5-4-6-11(12)15/h4-7,10H,3,8-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyWJRCLIKBIQXBIH-UHFFFAOYSA-N
XLogP2.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-[2-(2-methoxyanilino)-2-oxoethyl]amino]butanoic acid
CID 62827296
3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid
CID 62826763
3-[[2-(2-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840353
N-[2-(2-bromoanilino)-2-oxoethyl]-2-(diethylamino)-N-methyl-2-phenylacetamide
CID 56538781
N-(2-bromophenyl)-2-(dimethylamino)acetamide;hydrochloride
CID 2959503
N-[2-(2-bromoanilino)-2-oxoethyl]-N,2-dimethylpropanamide
CID 47097234
2-[benzenesulfonyl(ethyl)amino]-N-(2-bromophenyl)acetamide
CID 45371859
N-(2-bromophenyl)-2-[methyl-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]acetamide
CID 97352788
2-acetamido-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylpropanamide
CID 78772998
2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-N-ethylacetamide
CID 47104711
1-(2-bromophenyl)-3-[(2S)-2-(diethylamino)-4-methylpentyl]urea
CID 52590736
2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122083127

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid?
The IUPAC name of 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid (CID 62827479) is 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid.
What is the SMILES notation for 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid?
The canonical SMILES for 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid is CCN(CC(=O)Nc1ccccc1Br)C(C)CC(=O)O.
What is the InChIKey of 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid?
The InChIKey is WJRCLIKBIQXBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-3-17(10(2)8-14(19)20)9-13(18)16-12-7-5-4-6-11(12)15/h4-7,10H,3,8-9H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid?
3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid has a molecular weight of 343.22 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid is sourced from PubChem (CID 62827479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).