2-[benzyl-[(2R)-2-(2-chloro-4-hydroxyanilino)-2-(4-chlorophenyl)ethyl]amino]acetic acid

C23H22Cl2N2O3 — CID 71231296

IUPAC2-[benzyl-[(2R)-2-(2-chloro-4-hydroxyanilino)-2-(4-chlorophenyl)ethyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C[C@H](Nc1ccc(O)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C23H22Cl2N2O3/c24-18-8-6-17(7-9-18)22(26-21-11-10-19(28)12-20(21)25)14-27(15-23(29)30)13-16-4-2-1-3-5-16/h1-12,22,26,28H,13-15H2,(H,29,30)/t22-/m0/s1
InChIKeyBUEJUJWYWVHVDI-QFIPXVFZSA-N
MW445.35 g/mol
LogP5.44
Rot. Bonds9

About 2-[benzyl-[(2R)-2-(2-chloro-4-hydroxyanilino)-2-(4-chlorophenyl)ethyl]amino]acetic acid

2-[benzyl-[(2R)-2-(2-chloro-4-hydroxyanilino)-2-(4-chlorophenyl)ethyl]amino]acetic acid (PubChem CID 71231296) has the molecular formula C23H22Cl2N2O3 and a molecular weight of 445.35 g/mol. Its IUPAC name is 2-[benzyl-[(2R)-2-(2-chloro-4-hydroxyanilino)-2-(4-chlorophenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[(2R)-2-(2-chloro-4-hydroxyanilino)-2-(4-chlorophenyl)ethyl]amino]acetic acid
PubChem CID71231296
Molecular FormulaC23H22Cl2N2O3
Molecular Weight445.35 g/mol
Exact Mass444.10
IUPAC Name2-[benzyl-[(2R)-2-(2-chloro-4-hydroxyanilino)-2-(4-chlorophenyl)ethyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C[C@H](Nc1ccc(O)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C23H22Cl2N2O3/c24-18-8-6-17(7-9-18)22(26-21-11-10-19(28)12-20(21)25)14-27(15-23(29)30)13-16-4-2-1-3-5-16/h1-12,22,26,28H,13-15H2,(H,29,30)/t22-/m0/s1
InChIKeyBUEJUJWYWVHVDI-QFIPXVFZSA-N
XLogP5.44
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-phenylethyl]amino]-3-chlorophenol
CID 59508773
4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-hydroxyphenyl)ethyl]amino]-3-ethylphenol
CID 152843631
4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-fluorophenol
CID 159410577
4-[[(1R)-2-[benzyl-[(2S)-1-hydroxypropan-2-yl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorophenol;4-[[(1R)-2-[benzyl-[(2S)-1-(oxan-2-yloxy)propan-2-yl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorophenol;hydrochloride
CID 157111895
4-[[(1R)-2-[benzyl(2-hydroxyethyl)amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile;4-[[(1R)-2-[benzyl-[2-(oxan-2-yloxy)ethyl]amino]-1-(4-chlorophenyl)ethyl]amino]-3-chlorobenzonitrile
CID 159773188
2-[carboxymethyl-[(4-hydroxyphenyl)methyl]amino]acetic acid
CID 23422378
(6R)-4-benzyl-6-(4-chlorophenyl)-1-(4-hydroxyphenyl)piperazin-2-one;ethyl 2-[benzyl-[(2R)-2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]amino]acetate
CID 161134081
2-[benzyl-[(2S)-2-chloro-3-phenylmethoxypropyl]amino]acetic acid
CID 139578405
2-(2-chloroanilino)-2-(4-chlorophenyl)ethanol
CID 61048136
(3R)-3-(4-chlorophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 2305123
sodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 139608917
N-benzyl-3-(2,4-dichloroanilino)-N-methylpropanamide
CID 109020531

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(2R)-2-(2-chloro-4-hydroxyanilino)-2-(4-chlorophenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[(2R)-2-(2-chloro-4-hydroxyanilino)-2-(4-chlorophenyl)ethyl]amino]acetic acid (CID 71231296) is 2-[benzyl-[(2R)-2-(2-chloro-4-hydroxyanilino)-2-(4-chlorophenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[(2R)-2-(2-chloro-4-hydroxyanilino)-2-(4-chlorophenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[(2R)-2-(2-chloro-4-hydroxyanilino)-2-(4-chlorophenyl)ethyl]amino]acetic acid is O=C(O)CN(Cc1ccccc1)C[C@H](Nc1ccc(O)cc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of 2-[benzyl-[(2R)-2-(2-chloro-4-hydroxyanilino)-2-(4-chlorophenyl)ethyl]amino]acetic acid?
The InChIKey is BUEJUJWYWVHVDI-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22Cl2N2O3/c24-18-8-6-17(7-9-18)22(26-21-11-10-19(28)12-20(21)25)14-27(15-23(29)30)13-16-4-2-1-3-5-16/h1-12,22,26,28H,13-15H2,(H,29,30)/t22-/m0/s1.
What are the key properties of 2-[benzyl-[(2R)-2-(2-chloro-4-hydroxyanilino)-2-(4-chlorophenyl)ethyl]amino]acetic acid?
2-[benzyl-[(2R)-2-(2-chloro-4-hydroxyanilino)-2-(4-chlorophenyl)ethyl]amino]acetic acid has a molecular weight of 445.35 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(2R)-2-(2-chloro-4-hydroxyanilino)-2-(4-chlorophenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 71231296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).