3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide

C21H23FN2O3 — CID 33321522

IUPAC3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
SMILESCc1ccc(C(=O)CCC(=O)NCCNC(=O)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C21H23FN2O3/c1-14-3-6-16(7-4-14)19(25)9-10-20(26)23-11-12-24-21(27)17-8-5-15(2)18(22)13-17/h3-8,13H,9-12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyUHVALKJITAVTDQ-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.95
Rot. Bonds8

About 3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide

3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide (PubChem CID 33321522) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
PubChem CID33321522
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
SMILESCc1ccc(C(=O)CCC(=O)NCCNC(=O)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C21H23FN2O3/c1-14-3-6-16(7-4-14)19(25)9-10-20(26)23-11-12-24-21(27)17-8-5-15(2)18(22)13-17/h3-8,13H,9-12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyUHVALKJITAVTDQ-UHFFFAOYSA-N
XLogP2.95
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108538205
3-fluoro-N-[2-(3-methoxypropanoylamino)ethyl]-4-methylbenzamide
CID 51108496
3-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108539491
2,5-dichloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108540671
3-fluoro-N-[2-[(2-methoxyacetyl)amino]ethyl]-4-methylbenzamide
CID 35350643
3-fluoro-4-methyl-N-[2-(3-phenoxypropanoylamino)ethyl]benzamide
CID 35350696
N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]pentanamide
CID 108540679
3-fluoro-4-methyl-N-[2-(5-pyrrolidin-1-ylpentanoylamino)ethyl]benzamide
CID 47078971
ethane;3-fluoro-N-(2-fluoroethyl)-4-methylbenzamide
CID 144686533
2-chloro-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 108539580
2,2-dimethyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]propanamide
CID 108540704
3-fluoro-N-[2-[(3-fluorobenzoyl)amino]ethyl]-4-methylbenzamide
CID 33319896

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide?
The IUPAC name of 3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide (CID 33321522) is 3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide is Cc1ccc(C(=O)CCC(=O)NCCNC(=O)c2ccc(C)c(F)c2)cc1.
What is the InChIKey of 3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide?
The InChIKey is UHVALKJITAVTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-14-3-6-16(7-4-14)19(25)9-10-20(26)23-11-12-24-21(27)17-8-5-15(2)18(22)13-17/h3-8,13H,9-12H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide?
3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide has a molecular weight of 370.42 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]ethyl]benzamide is sourced from PubChem (CID 33321522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).