3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide

C15H20BrNO4 — CID 110166182

IUPAC3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide
SMILESCO[C@@H]1CCC[C@@H](N(C)C(=O)c2cccc(Br)c2O)[C@H]1O
InChIInChI=1S/C15H20BrNO4/c1-17(11-7-4-8-12(21-2)14(11)19)15(20)9-5-3-6-10(16)13(9)18/h3,5-6,11-12,14,18-19H,4,7-8H2,1-2H3/t11-,12-,14-/m1/s1
InChIKeyZWERVWNFIPKEAE-YRGRVCCFSA-N
MW358.23 g/mol
LogP2.16
Rot. Bonds3

About 3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide

3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide (PubChem CID 110166182) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide
PubChem CID110166182
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide
SMILESCO[C@@H]1CCC[C@@H](N(C)C(=O)c2cccc(Br)c2O)[C@H]1O
InChIInChI=1S/C15H20BrNO4/c1-17(11-7-4-8-12(21-2)14(11)19)15(20)9-5-3-6-10(16)13(9)18/h3,5-6,11-12,14,18-19H,4,7-8H2,1-2H3/t11-,12-,14-/m1/s1
InChIKeyZWERVWNFIPKEAE-YRGRVCCFSA-N
XLogP2.16
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide?
The IUPAC name of 3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide (CID 110166182) is 3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide.
What is the SMILES notation for 3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide?
The canonical SMILES for 3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide is CO[C@@H]1CCC[C@@H](N(C)C(=O)c2cccc(Br)c2O)[C@H]1O.
What is the InChIKey of 3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide?
The InChIKey is ZWERVWNFIPKEAE-YRGRVCCFSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-17(11-7-4-8-12(21-2)14(11)19)15(20)9-5-3-6-10(16)13(9)18/h3,5-6,11-12,14,18-19H,4,7-8H2,1-2H3/t11-,12-,14-/m1/s1.
What are the key properties of 3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide?
3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide has a molecular weight of 358.23 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-N-methylbenzamide is sourced from PubChem (CID 110166182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).