4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-3,5-dimethoxybenzamide

C15H20BrNO4 — CID 104957285

IUPAC4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)N[C@H]2CCCC[C@@H]2O)cc(OC)c1Br
InChIInChI=1S/C15H20BrNO4/c1-20-12-7-9(8-13(21-2)14(12)16)15(19)17-10-5-3-4-6-11(10)18/h7-8,10-11,18H,3-6H2,1-2H3,(H,17,19)/t10-,11-/m0/s1
InChIKeyISRTXQWCLTXZPZ-QWRGUYRKSA-N
MW358.23 g/mol
LogP2.50
Rot. Bonds4

About 4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-3,5-dimethoxybenzamide

4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-3,5-dimethoxybenzamide (PubChem CID 104957285) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound Name4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-3,5-dimethoxybenzamide
PubChem CID104957285
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)N[C@H]2CCCC[C@@H]2O)cc(OC)c1Br
InChIInChI=1S/C15H20BrNO4/c1-20-12-7-9(8-13(21-2)14(12)16)15(19)17-10-5-3-4-6-11(10)18/h7-8,10-11,18H,3-6H2,1-2H3,(H,17,19)/t10-,11-/m0/s1
InChIKeyISRTXQWCLTXZPZ-QWRGUYRKSA-N
XLogP2.50
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-4-bromo-3,5-dimethoxybenzamide
CID 119600547
4-bromo-3,5-dimethoxy-N-(2-methylpiperidin-3-yl)benzamide;hydrochloride
CID 120573672
N-[(1R,2R)-2-hydroxycyclohexyl]-2,6-dimethoxybenzamide
CID 104928008
N-(4-aminocyclohexyl)-4-bromo-3,5-dimethoxybenzamide;hydrochloride
CID 119474386
4-bromo-3,5-dimethoxy-N-[(2R)-oxan-2-yl]oxybenzamide
CID 52829220
3-bromo-N-[(1S,2R)-2-hydroxycyclopentyl]-5-methylbenzamide
CID 99636900
3,5-difluoro-N-(2-hydroxycyclohexyl)benzamide
CID 55063928
4-bromo-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 27109566
4-bromo-N-(2-hydroxycyclohexyl)benzamide
CID 3294155
5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxybenzamide
CID 94413829
4-bromo-3,5-dimethoxy-N-methylbenzamide
CID 47122657
3-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 40546214

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-3,5-dimethoxybenzamide?
The IUPAC name of 4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-3,5-dimethoxybenzamide (CID 104957285) is 4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for 4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-3,5-dimethoxybenzamide?
The canonical SMILES for 4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-3,5-dimethoxybenzamide is COc1cc(C(=O)N[C@H]2CCCC[C@@H]2O)cc(OC)c1Br.
What is the InChIKey of 4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-3,5-dimethoxybenzamide?
The InChIKey is ISRTXQWCLTXZPZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-20-12-7-9(8-13(21-2)14(12)16)15(19)17-10-5-3-4-6-11(10)18/h7-8,10-11,18H,3-6H2,1-2H3,(H,17,19)/t10-,11-/m0/s1.
What are the key properties of 4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-3,5-dimethoxybenzamide?
4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-3,5-dimethoxybenzamide has a molecular weight of 358.23 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 104957285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).