3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide

C15H22BrNO4 — CID 106179978

IUPAC3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide
SMILESCOc1cc(Br)c(OC)c(C(=O)NC(C)(C)C(C)(C)O)c1
InChIInChI=1S/C15H22BrNO4/c1-14(2,15(3,4)19)17-13(18)10-7-9(20-5)8-11(16)12(10)21-6/h7-8,19H,1-6H3,(H,17,18)
InChIKeyMBLLKGIPUBDODO-UHFFFAOYSA-N
MW360.25 g/mol
LogP2.75
Rot. Bonds5

About 3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide

3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide (PubChem CID 106179978) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is 3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide
PubChem CID106179978
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Name3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide
SMILESCOc1cc(Br)c(OC)c(C(=O)NC(C)(C)C(C)(C)O)c1
InChIInChI=1S/C15H22BrNO4/c1-14(2,15(3,4)19)17-13(18)10-7-9(20-5)8-11(16)12(10)21-6/h7-8,19H,1-6H3,(H,17,18)
InChIKeyMBLLKGIPUBDODO-UHFFFAOYSA-N
XLogP2.75
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide
CID 107844964
3-bromo-N,2,5-trimethoxybenzamide
CID 60713137
ethyl 2-[(3-bromo-2,5-dimethoxybenzoyl)amino]acetate
CID 47257365
3-bromo-2,5-dimethoxy-N-(2-methylpropyl)benzamide
CID 24625138
3-bromo-N-butan-2-yl-2,5-dimethoxybenzamide
CID 24638571
3-bromo-N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethoxybenzamide
CID 79027472
3-bromo-N-(2-hydroxy-2-methylpropyl)-2,5-dimethoxy-N-methylbenzamide
CID 79380613
3-bromo-N-(4-hydroxybutyl)-2,5-dimethoxybenzamide
CID 106843728
(2S)-2-[(3-bromo-2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137053
3-bromo-N-(4-fluorophenyl)-2,5-dimethoxybenzamide
CID 24640379
5,6-dibromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-1H-indole-3-carboxamide
CID 106180224
3-bromo-N-(3,4-dimethoxyphenyl)-2,5-dimethoxybenzamide
CID 17493489

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide?
The IUPAC name of 3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide (CID 106179978) is 3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide.
What is the SMILES notation for 3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide?
The canonical SMILES for 3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide is COc1cc(Br)c(OC)c(C(=O)NC(C)(C)C(C)(C)O)c1.
What is the InChIKey of 3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide?
The InChIKey is MBLLKGIPUBDODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-14(2,15(3,4)19)17-13(18)10-7-9(20-5)8-11(16)12(10)21-6/h7-8,19H,1-6H3,(H,17,18).
What are the key properties of 3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide?
3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide has a molecular weight of 360.25 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide is sourced from PubChem (CID 106179978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).