N-[(2R)-1-(4-bromo-3-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide

C22H27BrN2O5 — CID 41297249

IUPACN-[(2R)-1-(4-bromo-3-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](C(=O)Nc2ccc(Br)c(C)c2)C(C)C)cc(OC)c1OC
InChIInChI=1S/C22H27BrN2O5/c1-12(2)19(22(27)24-15-7-8-16(23)13(3)9-15)25-21(26)14-10-17(28-4)20(30-6)18(11-14)29-5/h7-12,19H,1-6H3,(H,24,27)(H,25,26)/t19-/m1/s1
InChIKeyZKKIGORCLSMVRC-LJQANCHMSA-N
MW479.37 g/mol
LogP4.18
Rot. Bonds8

About N-[(2R)-1-(4-bromo-3-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide

N-[(2R)-1-(4-bromo-3-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 41297249) has the molecular formula C22H27BrN2O5 and a molecular weight of 479.37 g/mol. Its IUPAC name is N-[(2R)-1-(4-bromo-3-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-bromo-3-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID41297249
Molecular FormulaC22H27BrN2O5
Molecular Weight479.37 g/mol
Exact Mass478.11
IUPAC NameN-[(2R)-1-(4-bromo-3-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H](C(=O)Nc2ccc(Br)c(C)c2)C(C)C)cc(OC)c1OC
InChIInChI=1S/C22H27BrN2O5/c1-12(2)19(22(27)24-15-7-8-16(23)13(3)9-15)25-21(26)14-10-17(28-4)20(30-6)18(11-14)29-5/h7-12,19H,1-6H3,(H,24,27)(H,25,26)/t19-/m1/s1
InChIKeyZKKIGORCLSMVRC-LJQANCHMSA-N
XLogP4.18
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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3-bromo-N-(4-bromo-3-methylphenyl)-4-methoxybenzamide
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CID 9369331
3,4,5-trimethoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
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CID 12708491
2-(4-bromo-3-methylanilino)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 26508863
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3,4,5-trimethoxy-N-[1-[(2-methoxydibenzofuran-3-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3257798
N-[1-(3-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-bromo-3-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(2R)-1-(4-bromo-3-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide (CID 41297249) is N-[(2R)-1-(4-bromo-3-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(2R)-1-(4-bromo-3-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(2R)-1-(4-bromo-3-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N[C@@H](C(=O)Nc2ccc(Br)c(C)c2)C(C)C)cc(OC)c1OC.
What is the InChIKey of N-[(2R)-1-(4-bromo-3-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is ZKKIGORCLSMVRC-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27BrN2O5/c1-12(2)19(22(27)24-15-7-8-16(23)13(3)9-15)25-21(26)14-10-17(28-4)20(30-6)18(11-14)29-5/h7-12,19H,1-6H3,(H,24,27)(H,25,26)/t19-/m1/s1.
What are the key properties of N-[(2R)-1-(4-bromo-3-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide?
N-[(2R)-1-(4-bromo-3-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 479.37 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-bromo-3-methylanilino)-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 41297249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).