2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride

C25H27ClN2O4 — CID 69103241

IUPAC2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride
SMILESCC(=O)Nc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.Cl
InChIInChI=1S/C25H26N2O4.ClH/c1-17(28)27-23-15-21(11-12-22(23)25(30)31)19-9-7-18(8-10-19)13-14-26-16-24(29)20-5-3-2-4-6-20;/h2-12,15,24,26,29H,13-14,16H2,1H3,(H,27,28)(H,30,31);1H/t24-;/m0./s1
InChIKeyXNAICPPEQJSIGH-JIDHJSLPSA-N
MW454.95 g/mol
LogP4.30
Rot. Bonds9

About 2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride

2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride (PubChem CID 69103241) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is 2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride
PubChem CID69103241
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC Name2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride
SMILESCC(=O)Nc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.Cl
InChIInChI=1S/C25H26N2O4.ClH/c1-17(28)27-23-15-21(11-12-22(23)25(30)31)19-9-7-18(8-10-19)13-14-26-16-24(29)20-5-3-2-4-6-20;/h2-12,15,24,26,29H,13-14,16H2,1H3,(H,27,28)(H,30,31);1H/t24-;/m0./s1
InChIKeyXNAICPPEQJSIGH-JIDHJSLPSA-N
XLogP4.30
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propylbenzoic acid
CID 69058630
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-[methyl(propan-2-yl)amino]benzoic acid;dihydrochloride
CID 69103873
2-ethenyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
CID 69102762
2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
CID 69103724
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride
CID 69058621
4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-propylsulfonylbenzoic acid
CID 67218883
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-piperidin-1-ylbenzoic acid
CID 69054191
2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
CID 69103201
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid
CID 24823130
2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-3-methylbenzoic acid;hydrochloride
CID 69102561
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(trifluoromethyl)benzoic acid;hydrochloride
CID 69102599
2-(2-ethoxyethylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride
CID 69102972

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride?
The IUPAC name of 2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride (CID 69103241) is 2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride.
What is the SMILES notation for 2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride?
The canonical SMILES for 2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride is CC(=O)Nc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.Cl.
What is the InChIKey of 2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride?
The InChIKey is XNAICPPEQJSIGH-JIDHJSLPSA-N. The full InChI is InChI=1S/C25H26N2O4.ClH/c1-17(28)27-23-15-21(11-12-22(23)25(30)31)19-9-7-18(8-10-19)13-14-26-16-24(29)20-5-3-2-4-6-20;/h2-12,15,24,26,29H,13-14,16H2,1H3,(H,27,28)(H,30,31);1H/t24-;/m0./s1.
What are the key properties of 2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride?
2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride has a molecular weight of 454.95 g/mol, XLogP of 4.30, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride is sourced from PubChem (CID 69103241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).