4-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid

C24H25ClN2O3 — CID 11546349

IUPAC4-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid
SMILESC[C@H](CNc1cccc(-c2ccc(C(=O)O)cc2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C24H25ClN2O3/c1-16(26-15-23(28)20-5-2-6-21(25)12-20)14-27-22-7-3-4-19(13-22)17-8-10-18(11-9-17)24(29)30/h2-13,16,23,26-28H,14-15H2,1H3,(H,29,30)/t16-,23+/m1/s1
InChIKeyBGFUXHUMITWARX-MWTRTKDXSA-N
MW424.93 g/mol
LogP4.83
Rot. Bonds9

About 4-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid

4-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid (PubChem CID 11546349) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is 4-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid
PubChem CID11546349
Molecular FormulaC24H25ClN2O3
Molecular Weight424.93 g/mol
Exact Mass424.16
IUPAC Name4-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid
SMILESC[C@H](CNc1cccc(-c2ccc(C(=O)O)cc2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C24H25ClN2O3/c1-16(26-15-23(28)20-5-2-6-21(25)12-20)14-27-22-7-3-4-19(13-22)17-8-10-18(11-9-17)24(29)30/h2-13,16,23,26-28H,14-15H2,1H3,(H,29,30)/t16-,23+/m1/s1
InChIKeyBGFUXHUMITWARX-MWTRTKDXSA-N
XLogP4.83
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid with MolForge

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Related Compounds

Solabegron
CID 9887812
N-[(2-Chlorobiphenyl-4-Yl)methyl]-Beta-Alanyl-N-(3-Carboxyphenyl)-Beta-Alaninamide
CID 121232389
3-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid
CID 9845282
2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid
CID 11647543
4-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzene-1,3-dicarboxylic acid
CID 11669967
2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid
CID 23661589
(R)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)-3-(isopropylamino)biphenyl-4-carboxylic acid
CID 24823464
2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-[(4-methylphenyl)methyl]acetamide
CID 11091850
4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid
CID 24895265
2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]acetic acid
CID 9799092
3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-4-methylbenzoic acid
CID 9823696
(R)-3'-{2-[2-(3-chloro-phenyl)-2-hydroxy-ethylamino]ethylamino}-biphenyl-3-carboxylic acid methyl ester
CID 9845280

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid?
The IUPAC name of 4-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid (CID 11546349) is 4-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid is C[C@H](CNc1cccc(-c2ccc(C(=O)O)cc2)c1)NC[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of 4-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid?
The InChIKey is BGFUXHUMITWARX-MWTRTKDXSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c1-16(26-15-23(28)20-5-2-6-21(25)12-20)14-27-22-7-3-4-19(13-22)17-8-10-18(11-9-17)24(29)30/h2-13,16,23,26-28H,14-15H2,1H3,(H,29,30)/t16-,23+/m1/s1.
What are the key properties of 4-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid?
4-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid has a molecular weight of 424.93 g/mol, XLogP of 4.83, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid is sourced from PubChem (CID 11546349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).