4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-piperidin-1-ylbenzoic acid

C28H32N2O3 — CID 69054191

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-piperidin-1-ylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1N1CCCCC1
InChIInChI=1S/C28H32N2O3/c31-27(23-7-3-1-4-8-23)20-29-16-15-21-9-11-22(12-10-21)24-13-14-25(28(32)33)26(19-24)30-17-5-2-6-18-30/h1,3-4,7-14,19,27,29,31H,2,5-6,15-18,20H2,(H,32,33)/t27-/m0/s1
InChIKeyBLMIIBHYVIHPGY-MHZLTWQESA-N
MW444.58 g/mol
LogP4.91
Rot. Bonds9

About 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-piperidin-1-ylbenzoic acid

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-piperidin-1-ylbenzoic acid (PubChem CID 69054191) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-piperidin-1-ylbenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-piperidin-1-ylbenzoic acid
PubChem CID69054191
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-piperidin-1-ylbenzoic acid
SMILESO=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1N1CCCCC1
InChIInChI=1S/C28H32N2O3/c31-27(23-7-3-1-4-8-23)20-29-16-15-21-9-11-22(12-10-21)24-13-14-25(28(32)33)26(19-24)30-17-5-2-6-18-30/h1,3-4,7-14,19,27,29,31H,2,5-6,15-18,20H2,(H,32,33)/t27-/m0/s1
InChIKeyBLMIIBHYVIHPGY-MHZLTWQESA-N
XLogP4.91
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-Phenylphenyl)propanamido]benzoic acid
CID 11617151
(R)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)-3-(isopropylamino)biphenyl-4-carboxylic acid
CID 24823464
2-(cyclohexylamino)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride
CID 42639315
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(propan-2-ylamino)benzamide;dihydrochloride
CID 42639962
2-[([1,1'-Biphenyl]-3-yl)amino]benzoic acid
CID 44521007
5-(4-Fluoro-benzylamino)-2-morpholin-4-yl-benzoic acid
CID 1941989
2-{4-[3-(4-Diethylaminophenyl)propyl]phenylamino}benzoic acid
CID 22269690
2-((E)-3-Biphenyl-4-yl-acryloylamino)-benzoic acid
CID 44385920
3-Acridinecarboxylic acid, 9,10-dihydro-9-oxo-2-(phenylamino)-
CID 11067475
2-[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]anilino]benzoic acid
CID 44571345
5-morpholin-4-yl-2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid
CID 76324863
3-[(4-Methylbenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 155512121

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-piperidin-1-ylbenzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-piperidin-1-ylbenzoic acid (CID 69054191) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-piperidin-1-ylbenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-piperidin-1-ylbenzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-piperidin-1-ylbenzoic acid is O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1N1CCCCC1.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-piperidin-1-ylbenzoic acid?
The InChIKey is BLMIIBHYVIHPGY-MHZLTWQESA-N. The full InChI is InChI=1S/C28H32N2O3/c31-27(23-7-3-1-4-8-23)20-29-16-15-21-9-11-22(12-10-21)24-13-14-25(28(32)33)26(19-24)30-17-5-2-6-18-30/h1,3-4,7-14,19,27,29,31H,2,5-6,15-18,20H2,(H,32,33)/t27-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-piperidin-1-ylbenzoic acid?
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-piperidin-1-ylbenzoic acid has a molecular weight of 444.58 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-piperidin-1-ylbenzoic acid is sourced from PubChem (CID 69054191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).