3-bromo-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-2-hydroxy-5-methylbenzamide

C18H18BrFN2O3 — CID 55939763

IUPAC3-bromo-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-2-hydroxy-5-methylbenzamide
SMILESCc1cc(Br)c(O)c(C(=O)NCCNC(=O)c2ccc(C)c(F)c2)c1
InChIInChI=1S/C18H18BrFN2O3/c1-10-7-13(16(23)14(19)8-10)18(25)22-6-5-21-17(24)12-4-3-11(2)15(20)9-12/h3-4,7-9,23H,5-6H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyOMDVRIFKEPHCCN-UHFFFAOYSA-N
MW409.26 g/mol
LogP3.07
Rot. Bonds5

About 3-bromo-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-2-hydroxy-5-methylbenzamide

3-bromo-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-2-hydroxy-5-methylbenzamide (PubChem CID 55939763) has the molecular formula C18H18BrFN2O3 and a molecular weight of 409.26 g/mol. Its IUPAC name is 3-bromo-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-2-hydroxy-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-2-hydroxy-5-methylbenzamide
PubChem CID55939763
Molecular FormulaC18H18BrFN2O3
Molecular Weight409.26 g/mol
Exact Mass408.05
IUPAC Name3-bromo-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-2-hydroxy-5-methylbenzamide
SMILESCc1cc(Br)c(O)c(C(=O)NCCNC(=O)c2ccc(C)c(F)c2)c1
InChIInChI=1S/C18H18BrFN2O3/c1-10-7-13(16(23)14(19)8-10)18(25)22-6-5-21-17(24)12-4-3-11(2)15(20)9-12/h3-4,7-9,23H,5-6H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyOMDVRIFKEPHCCN-UHFFFAOYSA-N
XLogP3.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2,5-difluorobenzoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
CID 33321847
3-fluoro-N-[2-[(3-fluorobenzoyl)amino]ethyl]-4-methylbenzamide
CID 33319896
ethane;3-fluoro-N-(2-fluoroethyl)-4-methylbenzamide
CID 144686533
N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]naphthalene-1-carboxamide
CID 35350648
N-(6-bromohexyl)-3-fluoro-4-methylbenzamide
CID 107847799
3-bromo-N-[2-(cyclohexanecarbonylamino)ethyl]-2-hydroxy-5-methylbenzamide
CID 55959627
3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide
CID 36506645
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 62664386
3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide
CID 35350643
5-chloro-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]furan-2-carboxamide
CID 33329592
3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 33321522
N-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide
CID 114309408

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-2-hydroxy-5-methylbenzamide?
The IUPAC name of 3-bromo-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-2-hydroxy-5-methylbenzamide (CID 55939763) is 3-bromo-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-2-hydroxy-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-2-hydroxy-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-2-hydroxy-5-methylbenzamide is Cc1cc(Br)c(O)c(C(=O)NCCNC(=O)c2ccc(C)c(F)c2)c1.
What is the InChIKey of 3-bromo-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-2-hydroxy-5-methylbenzamide?
The InChIKey is OMDVRIFKEPHCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O3/c1-10-7-13(16(23)14(19)8-10)18(25)22-6-5-21-17(24)12-4-3-11(2)15(20)9-12/h3-4,7-9,23H,5-6H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 3-bromo-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-2-hydroxy-5-methylbenzamide?
3-bromo-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-2-hydroxy-5-methylbenzamide has a molecular weight of 409.26 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-2-hydroxy-5-methylbenzamide is sourced from PubChem (CID 55939763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).