N-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C21H25FN2O4 — CID 7612295

IUPACN-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCOc1cc(C)c(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1OC
InChIInChI=1S/C21H25FN2O4/c1-12(2)19(24-20(25)14-8-6-7-9-15(14)22)21(26)23-16-11-18(28-5)17(27-4)10-13(16)3/h6-12,19H,1-5H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKeyKMVUUMBHPNZEOQ-IBGZPJMESA-N
MW388.44 g/mol
LogP3.54
Rot. Bonds7

About N-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 7612295) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is N-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID7612295
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC NameN-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCOc1cc(C)c(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1OC
InChIInChI=1S/C21H25FN2O4/c1-12(2)19(24-20(25)14-8-6-7-9-15(14)22)21(26)23-16-11-18(28-5)17(27-4)10-13(16)3/h6-12,19H,1-5H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKeyKMVUUMBHPNZEOQ-IBGZPJMESA-N
XLogP3.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[(2R)-1-(2-methoxy-5-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2521734
N-[1-(4-ethoxy-3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 42916532
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 4260266
N-(4,5-dimethoxy-2-methylphenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 17443206
N-[(2S)-1-(5-chloro-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 8928056
2-fluoro-N-[1-[2-(2-methoxy-5-methylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74617762
2-fluoro-N-[(2S)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2664800
2-fluoro-N-[1-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 42906254
2-fluoro-N-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]benzamide
CID 51606040
N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 42910219
N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 3385077
2-fluoro-N-[(2R)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2679243

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 7612295) is N-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is COc1cc(C)c(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1OC.
What is the InChIKey of N-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is KMVUUMBHPNZEOQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-12(2)19(24-20(25)14-8-6-7-9-15(14)22)21(26)23-16-11-18(28-5)17(27-4)10-13(16)3/h6-12,19H,1-5H3,(H,23,26)(H,24,25)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 388.44 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 7612295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).