5-[[(4-bromobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C15H14BrNO4 — CID 75383713

IUPAC5-[[(4-bromobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)c2ccc(Br)cc2)cc1C(=O)O
InChIInChI=1S/C15H14BrNO4/c1-9-13(15(19)20)7-12(21-9)8-17(2)14(18)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyVHNLTPGALBWZEQ-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.32
Rot. Bonds4

About 5-[[(4-bromobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(4-bromobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 75383713) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is 5-[[(4-bromobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-bromobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID75383713
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name5-[[(4-bromobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)c2ccc(Br)cc2)cc1C(=O)O
InChIInChI=1S/C15H14BrNO4/c1-9-13(15(19)20)7-12(21-9)8-17(2)14(18)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyVHNLTPGALBWZEQ-UHFFFAOYSA-N
XLogP3.32
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Diethylaminomethyl-5-phenyl-furan-3-carboxylic acid
CID 844978
5-Diethylaminomethyl-2-phenyl-furan-3-carboxylic acid hydrochloride
CID 16187039
Methyl 5-[[2-[(4-bromobenzoyl)amino]acetyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 2527720
5-Diethylaminomethyl-2-phenyl-furan-3-carboxylic acid
CID 769110
2-Methyl-5-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]furan-3-carboxylic acid
CID 75383714
(4-Bromophenyl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]carbamic acid
CID 146503360
4-bromo-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 1058597
Methyl 2-methyl-5-[[methyl-[3-(trifluoromethyl)benzoyl]amino]methyl]furan-3-carboxylate
CID 29906639
Methyl 5-[[(3-fluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 29906698
Methyl 5-[[(3,5-difluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 31710734
Methyl 2-methyl-5-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]furan-3-carboxylate
CID 31711200
Methyl 5-[[(2-fluorobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 31711214

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-bromobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(4-bromobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 75383713) is 5-[[(4-bromobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(4-bromobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(4-bromobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)c2ccc(Br)cc2)cc1C(=O)O.
What is the InChIKey of 5-[[(4-bromobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is VHNLTPGALBWZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-9-13(15(19)20)7-12(21-9)8-17(2)14(18)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,19,20).
What are the key properties of 5-[[(4-bromobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(4-bromobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 352.18 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-bromobenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 75383713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).