4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(propan-2-ylamino)benzoic acid

C26H30N2O3 — CID 24823464

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(propan-2-ylamino)benzoic acid
SMILESCC(C)Nc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H30N2O3/c1-18(2)28-24-16-22(12-13-23(24)26(30)31)20-10-8-19(9-11-20)14-15-27-17-25(29)21-6-4-3-5-7-21/h3-13,16,18,25,27-29H,14-15,17H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeyBACQNIUODFQAMD-VWLOTQADSA-N
MW418.54 g/mol
LogP4.74
Rot. Bonds10

About 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(propan-2-ylamino)benzoic acid

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(propan-2-ylamino)benzoic acid (PubChem CID 24823464) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(propan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(propan-2-ylamino)benzoic acid
PubChem CID24823464
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(propan-2-ylamino)benzoic acid
SMILESCC(C)Nc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H30N2O3/c1-18(2)28-24-16-22(12-13-23(24)26(30)31)20-10-8-19(9-11-20)14-15-27-17-25(29)21-6-4-3-5-7-21/h3-13,16,18,25,27-29H,14-15,17H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeyBACQNIUODFQAMD-VWLOTQADSA-N
XLogP4.74
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.74
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(propan-2-ylamino)benzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(propan-2-ylamino)benzoic acid (CID 24823464) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(propan-2-ylamino)benzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(propan-2-ylamino)benzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(propan-2-ylamino)benzoic acid is CC(C)Nc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(propan-2-ylamino)benzoic acid?
The InChIKey is BACQNIUODFQAMD-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-18(2)28-24-16-22(12-13-23(24)26(30)31)20-10-8-19(9-11-20)14-15-27-17-25(29)21-6-4-3-5-7-21/h3-13,16,18,25,27-29H,14-15,17H2,1-2H3,(H,30,31)/t25-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(propan-2-ylamino)benzoic acid?
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(propan-2-ylamino)benzoic acid has a molecular weight of 418.54 g/mol, XLogP of 4.74, 10 rotatable bonds, 4 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-(propan-2-ylamino)benzoic acid is sourced from PubChem (CID 24823464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).