[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxybenzoate;hydrochloride

C22H28ClNO4 — CID 76966629

IUPAC[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxybenzoate;hydrochloride
SMILESCN(C)C[C@H]1CCCC[C@]1(O)c1cccc(OC(=O)c2ccccc2O)c1.Cl
InChIInChI=1S/C22H27NO4.ClH/c1-23(2)15-17-8-5-6-13-22(17,26)16-9-7-10-18(14-16)27-21(25)19-11-3-4-12-20(19)24;/h3-4,7,9-12,14,17,24,26H,5-6,8,13,15H2,1-2H3;1H/t17-,22+;/m1./s1
InChIKeyHSCWGAUDRWJNME-YITVUBHWSA-N
MW405.92 g/mol
LogP3.97
Rot. Bonds5

About [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxybenzoate;hydrochloride

[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxybenzoate;hydrochloride (PubChem CID 76966629) has the molecular formula C22H28ClNO4 and a molecular weight of 405.92 g/mol. Its IUPAC name is [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxybenzoate;hydrochloride.

Molecular Properties

Compound Name[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxybenzoate;hydrochloride
PubChem CID76966629
Molecular FormulaC22H28ClNO4
Molecular Weight405.92 g/mol
Exact Mass405.17
IUPAC Name[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxybenzoate;hydrochloride
SMILESCN(C)C[C@H]1CCCC[C@]1(O)c1cccc(OC(=O)c2ccccc2O)c1.Cl
InChIInChI=1S/C22H27NO4.ClH/c1-23(2)15-17-8-5-6-13-22(17,26)16-9-7-10-18(14-16)27-21(25)19-11-3-4-12-20(19)24;/h3-4,7,9-12,14,17,24,26H,5-6,8,13,15H2,1-2H3;1H/t17-,22+;/m1./s1
InChIKeyHSCWGAUDRWJNME-YITVUBHWSA-N
XLogP3.97
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.92
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxybenzoate;hydrochloride?
The IUPAC name of [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxybenzoate;hydrochloride (CID 76966629) is [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxybenzoate;hydrochloride.
What is the SMILES notation for [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxybenzoate;hydrochloride?
The canonical SMILES for [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxybenzoate;hydrochloride is CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(OC(=O)c2ccccc2O)c1.Cl.
What is the InChIKey of [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxybenzoate;hydrochloride?
The InChIKey is HSCWGAUDRWJNME-YITVUBHWSA-N. The full InChI is InChI=1S/C22H27NO4.ClH/c1-23(2)15-17-8-5-6-13-22(17,26)16-9-7-10-18(14-16)27-21(25)19-11-3-4-12-20(19)24;/h3-4,7,9-12,14,17,24,26H,5-6,8,13,15H2,1-2H3;1H/t17-,22+;/m1./s1.
What are the key properties of [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxybenzoate;hydrochloride?
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxybenzoate;hydrochloride has a molecular weight of 405.92 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxybenzoate;hydrochloride is sourced from PubChem (CID 76966629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).