4-bromo-N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-2,5-dimethylbenzamide

C15H20BrNO3 — CID 166315871

IUPAC4-bromo-N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-2,5-dimethylbenzamide
SMILESCc1cc(C(=O)N[C@@H]2CCC[C@@H](O)[C@H]2O)c(C)cc1Br
InChIInChI=1S/C15H20BrNO3/c1-8-7-11(16)9(2)6-10(8)15(20)17-12-4-3-5-13(18)14(12)19/h6-7,12-14,18-19H,3-5H2,1-2H3,(H,17,20)/t12-,13-,14+/m1/s1
InChIKeyMUWUUKUWGHLACL-MCIONIFRSA-N
MW342.23 g/mol
LogP2.07
Rot. Bonds2

About 4-bromo-N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-2,5-dimethylbenzamide

4-bromo-N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-2,5-dimethylbenzamide (PubChem CID 166315871) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 4-bromo-N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-2,5-dimethylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-2,5-dimethylbenzamide
PubChem CID166315871
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name4-bromo-N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-2,5-dimethylbenzamide
SMILESCc1cc(C(=O)N[C@@H]2CCC[C@@H](O)[C@H]2O)c(C)cc1Br
InChIInChI=1S/C15H20BrNO3/c1-8-7-11(16)9(2)6-10(8)15(20)17-12-4-3-5-13(18)14(12)19/h6-7,12-14,18-19H,3-5H2,1-2H3,(H,17,20)/t12-,13-,14+/m1/s1
InChIKeyMUWUUKUWGHLACL-MCIONIFRSA-N
XLogP2.07
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-N-(2-hydroxycyclohexyl)-2,4-dimethylbenzamide
CID 102705498
5-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzamide
CID 104956752
5-bromo-N-[2-(bromomethyl)cyclopentyl]-2-methylbenzamide
CID 106366608
N-[(1R,2R,3R)-2,3-dihydroxycyclohexyl]-3-fluoro-2-hydroxybenzamide
CID 110166110
N-[(1R,2S,3S)-2,3-dihydroxycyclohexyl]acetamide
CID 101197936
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2,4,5-trimethylbenzamide;hydrochloride
CID 154910936
5-bromo-N-cyclobutyl-2-methylbenzamide
CID 65309674
2-amino-5-bromo-N-[(1R,2R)-2-hydroxycyclohexyl]-3,4-dimethylbenzamide
CID 135309339
N-(2-aminocycloheptyl)-5-bromo-2-methylbenzamide
CID 65312155
N-(2-bromocyclopentyl)-2,5-dimethylbenzamide
CID 80662221
4-(diethylamino)-N-[(1R,2R,3R)-2,3-dihydroxycyclohexyl]-2-hydroxybenzamide
CID 110166111
4-bromo-N-(2-bromocyclohexyl)-2-methylbenzamide
CID 113275078

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-2,5-dimethylbenzamide?
The IUPAC name of 4-bromo-N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-2,5-dimethylbenzamide (CID 166315871) is 4-bromo-N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-2,5-dimethylbenzamide.
What is the SMILES notation for 4-bromo-N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-2,5-dimethylbenzamide?
The canonical SMILES for 4-bromo-N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-2,5-dimethylbenzamide is Cc1cc(C(=O)N[C@@H]2CCC[C@@H](O)[C@H]2O)c(C)cc1Br.
What is the InChIKey of 4-bromo-N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-2,5-dimethylbenzamide?
The InChIKey is MUWUUKUWGHLACL-MCIONIFRSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-8-7-11(16)9(2)6-10(8)15(20)17-12-4-3-5-13(18)14(12)19/h6-7,12-14,18-19H,3-5H2,1-2H3,(H,17,20)/t12-,13-,14+/m1/s1.
What are the key properties of 4-bromo-N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-2,5-dimethylbenzamide?
4-bromo-N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-2,5-dimethylbenzamide has a molecular weight of 342.23 g/mol, XLogP of 2.07, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1R,2S,3R)-2,3-dihydroxycyclohexyl]-2,5-dimethylbenzamide is sourced from PubChem (CID 166315871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).