4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid

C13H16BrNO4 — CID 81360925

IUPAC4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid
SMILESCOc1cc(Br)ccc1C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C13H16BrNO4/c1-15(7-3-4-12(16)17)13(18)10-6-5-9(14)8-11(10)19-2/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyNRRFJPLDFTVTJN-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.39
Rot. Bonds6

About 4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid

4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid (PubChem CID 81360925) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid
PubChem CID81360925
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid
SMILESCOc1cc(Br)ccc1C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C13H16BrNO4/c1-15(7-3-4-12(16)17)13(18)10-6-5-9(14)8-11(10)19-2/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyNRRFJPLDFTVTJN-UHFFFAOYSA-N
XLogP2.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-butyl-2-methoxy-N-methylbenzamide
CID 78987650
4-bromo-2-methoxy-N-(3-methoxypropyl)-N-methylbenzamide
CID 78987861
4-bromo-N-(2-chloroethyl)-2-methoxy-N-methylbenzamide
CID 115370131
4-bromo-2-methoxy-N-methyl-N-(3,3,3-trifluoropropyl)benzamide
CID 78987855
4-bromo-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzamide
CID 113296075
4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid
CID 43360141
4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
CID 115218519
4-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methoxy-N-methylbenzamide
CID 78988590
4-[(3-methoxypyridine-4-carbonyl)-methylamino]butanoic acid
CID 105063090
4-[(4-methoxy-2-propan-2-yloxybenzoyl)-methylamino]butanoic acid
CID 120684507
4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-methylamino]butanoic acid
CID 43240370
4-[(6-bromo-2-methylquinoline-4-carbonyl)-methylamino]butanoic acid
CID 119346825

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid (CID 81360925) is 4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid is COc1cc(Br)ccc1C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid?
The InChIKey is NRRFJPLDFTVTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-15(7-3-4-12(16)17)13(18)10-6-5-9(14)8-11(10)19-2/h5-6,8H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid?
4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid is sourced from PubChem (CID 81360925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).