4-bromo-N-[(2S)-1-(2-ethyl-6-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide

C21H25BrN2O2 — CID 7610593

IUPAC4-bromo-N-[(2S)-1-(2-ethyl-6-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCc1cccc(C)c1NC(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C21H25BrN2O2/c1-5-15-8-6-7-14(4)19(15)24-21(26)18(13(2)3)23-20(25)16-9-11-17(22)12-10-16/h6-13,18H,5H2,1-4H3,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeySPCJDVCUJCUCMW-SFHVURJKSA-N
MW417.35 g/mol
LogP4.71
Rot. Bonds6

About 4-bromo-N-[(2S)-1-(2-ethyl-6-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide

4-bromo-N-[(2S)-1-(2-ethyl-6-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 7610593) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-(2-ethyl-6-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-(2-ethyl-6-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID7610593
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC Name4-bromo-N-[(2S)-1-(2-ethyl-6-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCc1cccc(C)c1NC(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C21H25BrN2O2/c1-5-15-8-6-7-14(4)19(15)24-21(26)18(13(2)3)23-20(25)16-9-11-17(22)12-10-16/h6-13,18H,5H2,1-4H3,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeySPCJDVCUJCUCMW-SFHVURJKSA-N
XLogP4.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethoxy-N-[(2S)-3-methyl-1-(2-methyl-6-propan-2-ylanilino)-1-oxobutan-2-yl]benzamide
CID 8927048
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 7951784
(2S)-2-[(2-ethyl-6-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 28508827
N-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 8008525
4-bromo-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 25495143
(2R)-2-amino-N-(2-ethyl-6-methylphenyl)-3-methylbutanamide
CID 79011736
N-[1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4797784
4-tert-butyl-N-(2-ethyl-6-methylphenyl)benzamide
CID 1226062
N-(2-ethyl-6-methylphenyl)-4-sulfanylbenzamide
CID 107019746
3-bromo-N-(2-ethyl-6-methylphenyl)-4-methylbenzamide
CID 4936095
1-N-(2,6-diethylphenyl)-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 109043170
3-N-butan-2-yl-1-N-(2-ethyl-6-methylphenyl)benzene-1,3-dicarboxamide
CID 109051527

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-(2-ethyl-6-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(2S)-1-(2-ethyl-6-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 7610593) is 4-bromo-N-[(2S)-1-(2-ethyl-6-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-(2-ethyl-6-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-(2-ethyl-6-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide is CCc1cccc(C)c1NC(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of 4-bromo-N-[(2S)-1-(2-ethyl-6-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is SPCJDVCUJCUCMW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c1-5-15-8-6-7-14(4)19(15)24-21(26)18(13(2)3)23-20(25)16-9-11-17(22)12-10-16/h6-13,18H,5H2,1-4H3,(H,23,25)(H,24,26)/t18-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-1-(2-ethyl-6-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide?
4-bromo-N-[(2S)-1-(2-ethyl-6-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 417.35 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-(2-ethyl-6-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 7610593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).