N-[(2S)-1-(3-bromoanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide

C19H21BrN2O3 — CID 9138331

IUPACN-[(2S)-1-(3-bromoanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(Br)c2)C(C)C)cc1
InChIInChI=1S/C19H21BrN2O3/c1-12(2)17(19(24)21-15-6-4-5-14(20)11-15)22-18(23)13-7-9-16(25-3)10-8-13/h4-12,17H,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyYRIYUQIXZWHLQF-KRWDZBQOSA-N
MW405.29 g/mol
LogP3.85
Rot. Bonds6

About N-[(2S)-1-(3-bromoanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide

N-[(2S)-1-(3-bromoanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (PubChem CID 9138331) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is N-[(2S)-1-(3-bromoanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-bromoanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
PubChem CID9138331
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC NameN-[(2S)-1-(3-bromoanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(Br)c2)C(C)C)cc1
InChIInChI=1S/C19H21BrN2O3/c1-12(2)17(19(24)21-15-6-4-5-14(20)11-15)22-18(23)13-7-9-16(25-3)10-8-13/h4-12,17H,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyYRIYUQIXZWHLQF-KRWDZBQOSA-N
XLogP3.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 2709764
4-[[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 55342319
N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 42909230
4-methoxy-N-[3-methyl-1-[3-(1-methyltetrazol-5-yl)anilino]-1-oxobutan-2-yl]benzamide
CID 46700138
N-(3-bromophenyl)-2-(4-methoxyanilino)propanamide
CID 51242436
3-bromo-N-[3-[(4-methoxybenzoyl)amino]phenyl]benzamide
CID 118722824
4-methoxy-N-[3-methyl-1-[2-methyl-5-(phenylcarbamoylamino)anilino]-1-oxobutan-2-yl]benzamide
CID 55700697
4-methoxy-N-[3-methyl-1-oxo-1-[4-(trifluoromethoxy)anilino]butan-2-yl]benzamide
CID 4852669
N-[(2R)-1-anilino-3-methyl-1-oxobutan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 1203053
4-methoxy-N-[(2S)-3-methyl-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxobutan-2-yl]benzamide
CID 8011547
3-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 40972283
N-[1-(3-bromoanilino)-1-oxopropan-2-yl]-4-chlorobenzamide
CID 46744916

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-bromoanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(2S)-1-(3-bromoanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (CID 9138331) is N-[(2S)-1-(3-bromoanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-(3-bromoanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-(3-bromoanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(Br)c2)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-(3-bromoanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The InChIKey is YRIYUQIXZWHLQF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-12(2)17(19(24)21-15-6-4-5-14(20)11-15)22-18(23)13-7-9-16(25-3)10-8-13/h4-12,17H,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(3-bromoanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?
N-[(2S)-1-(3-bromoanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide has a molecular weight of 405.29 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-bromoanilino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 9138331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).