5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide

C15H18BrNO3 — CID 79246940

IUPAC5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@H](CO)C(C)C)oc2ccc(Br)cc12
InChIInChI=1S/C15H18BrNO3/c1-8(2)12(7-18)17-15(19)14-9(3)11-6-10(16)4-5-13(11)20-14/h4-6,8,12,18H,7H2,1-3H3,(H,17,19)/t12-/m1/s1
InChIKeyHPDMZGAEZWDXTP-GFCCVEGCSA-N
MW340.22 g/mol
LogP3.25
Rot. Bonds4

About 5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide

5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 79246940) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID79246940
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N[C@H](CO)C(C)C)oc2ccc(Br)cc12
InChIInChI=1S/C15H18BrNO3/c1-8(2)12(7-18)17-15(19)14-9(3)11-6-10(16)4-5-13(11)20-14/h4-6,8,12,18H,7H2,1-3H3,(H,17,19)/t12-/m1/s1
InChIKeyHPDMZGAEZWDXTP-GFCCVEGCSA-N
XLogP3.25
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 107822156
5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 107847340
N-(1-amino-2,3-dimethylbutan-2-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 119606119
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide
CID 79246429
5-bromo-3-methyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 96504482
5-bromo-3-methyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 852717
5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 103767302
N-(4-acetylphenyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 2115784
N-(1-aminopropan-2-yl)-5-bromo-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 119582014
5-bromo-3-methyl-N-(4-methylcyclohexyl)-1-benzofuran-2-carboxamide
CID 3947407
5-bromo-N-(4-ethoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 3601277
5-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-benzofuran-2-carboxamide
CID 9119619

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide (CID 79246940) is 5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)N[C@H](CO)C(C)C)oc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is HPDMZGAEZWDXTP-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-8(2)12(7-18)17-15(19)14-9(3)11-6-10(16)4-5-13(11)20-14/h4-6,8,12,18H,7H2,1-3H3,(H,17,19)/t12-/m1/s1.
What are the key properties of 5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 340.22 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 79246940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).