4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyrimidin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid

C90H97N11O12S — CID 158773118

About 4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyrimidin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid

4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyrimidin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid (PubChem CID 158773118) has the molecular formula C90H97N11O12S and a molecular weight of 1556.90 g/mol. Its IUPAC name is 4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyrimidin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyrimidin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid
• PubChem CID: 158773118
• Molecular Formula: C90H97N11O12S
• Molecular Weight: 1556.90 g/mol
• Exact Mass: 1555.70
• IUPAC Name: 4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyrimidin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid
• SMILES: CN(C)c1ccc(N(CCOc2ccc(CCCC(=O)O)cc2)c2ccccn2)cc1.O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2ncccn2)cc1.O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nccs2)cc1.O=C(O)CCCc1ccc(OCCN(c2cccnc2)c2ccccn2)cc1
• InChI: InChI=1S/C25H29N3O3.2C22H23N3O3.C21H22N2O3S/c1-27(2)21-11-13-22(14-12-21)28(24-7-3-4-17-26-24)18-19-31-23-15-9-20(10-16-23)6-5-8-25(29)30;26-22(27)8-3-5-18-9-11-20(12-10-18)28-16-15-25(19-6-4-13-23-17-19)21-7-1-2-14-24-21;26-21(27)9-4-6-18-10-12-20(13-11-18)28-17-16-25(19-7-2-1-3-8-19)22-23-14-5-15-24-22;24-20(25)8-4-5-17-9-11-19(12-10-17)26-15-14-23(21-22-13-16-27-21)18-6-2-1-3-7-18/h3-4,7,9-17H,5-6,8,18-19H2,1-2H3,(H,29,30);1-2,4,6-7,9-14,17H,3,5,8,15-16H2,(H,26,27);1-3,5,7-8,10-15H,4,6,9,16-17H2,(H,26,27);1-3,6-7,9-13,16H,4-5,8,14-15H2,(H,24,25)
• InChIKey: IQCXVIVJOHREFH-UHFFFAOYSA-N
• XLogP: 17.74
• TPSA: 279.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 41
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1556.90
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyrimidin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?

The IUPAC name of 4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyrimidin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid (CID 158773118) is 4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyrimidin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid.

What is the SMILES notation for 4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyrimidin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?

The canonical SMILES for 4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyrimidin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid is CN(C)c1ccc(N(CCOc2ccc(CCCC(=O)O)cc2)c2ccccn2)cc1.O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2ncccn2)cc1.O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nccs2)cc1.O=C(O)CCCc1ccc(OCCN(c2cccnc2)c2ccccn2)cc1.

What is the InChIKey of 4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyrimidin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?

The InChIKey is IQCXVIVJOHREFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3.2C22H23N3O3.C21H22N2O3S/c1-27(2)21-11-13-22(14-12-21)28(24-7-3-4-17-26-24)18-19-31-23-15-9-20(10-16-23)6-5-8-25(29)30;26-22(27)8-3-5-18-9-11-20(12-10-18)28-16-15-25(19-6-4-13-23-17-19)21-7-1-2-14-24-21;26-21(27)9-4-6-18-10-12-20(13-11-18)28-17-16-25(19-7-2-1-3-8-19)22-23-14-5-15-24-22;24-20(25)8-4-5-17-9-11-19(12-10-17)26-15-14-23(21-22-13-16-27-21)18-6-2-1-3-7-18/h3-4,7,9-17H,5-6,8,18-19H2,1-2H3,(H,29,30);1-2,4,6-7,9-14,17H,3,5,8,15-16H2,(H,26,27);1-3,5,7-8,10-15H,4,6,9,16-17H2,(H,26,27);1-3,6-7,9-13,16H,4-5,8,14-15H2,(H,24,25).

What are the key properties of 4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyrimidin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?

4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyrimidin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid has a molecular weight of 1556.90 g/mol, XLogP of 17.74, 41 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-[pyridin-2-yl(pyridin-3-yl)amino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyrimidin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid is sourced from PubChem (CID 158773118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).