3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxybenzamide

C13H17Cl2NO3 — CID 79252019

IUPAC3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxybenzamide
SMILESCOc1c(Cl)cc(C(=O)N[C@H](CO)C(C)C)cc1Cl
InChIInChI=1S/C13H17Cl2NO3/c1-7(2)11(6-17)16-13(18)8-4-9(14)12(19-3)10(15)5-8/h4-5,7,11,17H,6H2,1-3H3,(H,16,18)/t11-/m1/s1
InChIKeyNVAKNGBKJSCAIK-LLVKDONJSA-N
MW306.19 g/mol
LogP2.75
Rot. Bonds5

About 3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxybenzamide

3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxybenzamide (PubChem CID 79252019) has the molecular formula C13H17Cl2NO3 and a molecular weight of 306.19 g/mol. Its IUPAC name is 3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxybenzamide
PubChem CID79252019
Molecular FormulaC13H17Cl2NO3
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Name3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxybenzamide
SMILESCOc1c(Cl)cc(C(=O)N[C@H](CO)C(C)C)cc1Cl
InChIInChI=1S/C13H17Cl2NO3/c1-7(2)11(6-17)16-13(18)8-4-9(14)12(19-3)10(15)5-8/h4-5,7,11,17H,6H2,1-3H3,(H,16,18)/t11-/m1/s1
InChIKeyNVAKNGBKJSCAIK-LLVKDONJSA-N
XLogP2.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dichloro-N-(1,3-dihydroxypropan-2-yl)-4-methoxybenzamide
CID 65315023
3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-4,5-dimethoxybenzamide
CID 103759053
3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79252918
(2R)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 79011316
3-chloro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzamide
CID 43419055
3,5-dibromo-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 107973108
3,5-dichloro-4-methoxy-N-(2-methylpropyl)benzamide
CID 51217200
3,5-dichloro-N-(1-cyclopropylethyl)-4-methoxybenzamide
CID 134040755
3,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79247363
(2S)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]propanoic acid
CID 92922298
3,5-dichloro-4-methoxy-N-[(1R)-1-phenylethyl]benzamide
CID 9033034
3-chloro-N-[(2R)-1-hydroxybutan-2-yl]-4,5-dimethoxybenzamide
CID 93041589

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxybenzamide?
The IUPAC name of 3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxybenzamide (CID 79252019) is 3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxybenzamide is COc1c(Cl)cc(C(=O)N[C@H](CO)C(C)C)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxybenzamide?
The InChIKey is NVAKNGBKJSCAIK-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17Cl2NO3/c1-7(2)11(6-17)16-13(18)8-4-9(14)12(19-3)10(15)5-8/h4-5,7,11,17H,6H2,1-3H3,(H,16,18)/t11-/m1/s1.
What are the key properties of 3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxybenzamide?
3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxybenzamide has a molecular weight of 306.19 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 79252019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).