3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]benzamide

C17H23BrN2O4 — CID 110166075

IUPAC3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]benzamide
SMILESO=C(N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O)c1cccc(Br)c1O
InChIInChI=1S/C17H23BrN2O4/c18-12-4-1-3-11(15(12)21)17(23)19-13-5-2-6-14(16(13)22)20-7-9-24-10-8-20/h1,3-4,13-14,16,21-22H,2,5-10H2,(H,19,23)/t13-,14-,16-/m1/s1
InChIKeySSEQFUSPDLZKRX-IIAWOOMASA-N
MW399.29 g/mol
LogP1.50
Rot. Bonds3

About 3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]benzamide

3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]benzamide (PubChem CID 110166075) has the molecular formula C17H23BrN2O4 and a molecular weight of 399.29 g/mol. Its IUPAC name is 3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]benzamide.

Molecular Properties

Compound Name3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]benzamide
PubChem CID110166075
Molecular FormulaC17H23BrN2O4
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC Name3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]benzamide
SMILESO=C(N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O)c1cccc(Br)c1O
InChIInChI=1S/C17H23BrN2O4/c18-12-4-1-3-11(15(12)21)17(23)19-13-5-2-6-14(16(13)22)20-7-9-24-10-8-20/h1,3-4,13-14,16,21-22H,2,5-10H2,(H,19,23)/t13-,14-,16-/m1/s1
InChIKeySSEQFUSPDLZKRX-IIAWOOMASA-N
XLogP1.50
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]benzamide?
The IUPAC name of 3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]benzamide (CID 110166075) is 3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]benzamide.
What is the SMILES notation for 3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]benzamide?
The canonical SMILES for 3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]benzamide is O=C(N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O)c1cccc(Br)c1O.
What is the InChIKey of 3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]benzamide?
The InChIKey is SSEQFUSPDLZKRX-IIAWOOMASA-N. The full InChI is InChI=1S/C17H23BrN2O4/c18-12-4-1-3-11(15(12)21)17(23)19-13-5-2-6-14(16(13)22)20-7-9-24-10-8-20/h1,3-4,13-14,16,21-22H,2,5-10H2,(H,19,23)/t13-,14-,16-/m1/s1.
What are the key properties of 3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]benzamide?
3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]benzamide has a molecular weight of 399.29 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-hydroxy-N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]benzamide is sourced from PubChem (CID 110166075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).