4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-(6-methoxy-2-pyridinyl)anilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-3-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid

C116H125N11O16S — CID 158392724

About 4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-(6-methoxy-2-pyridinyl)anilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-3-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-(N-(6-methoxy-2-pyridinyl)anilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-3-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid (PubChem CID 158392724) has the molecular formula C116H125N11O16S and a molecular weight of 1961.40 g/mol. Its IUPAC name is 4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-(6-methoxy-2-pyridinyl)anilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-3-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-(N-(6-methoxy-2-pyridinyl)anilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-3-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid
• PubChem CID: 158392724
• Molecular Formula: C116H125N11O16S
• Molecular Weight: 1961.40 g/mol
• Exact Mass: 1959.90
• IUPAC Name: 4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-(6-methoxy-2-pyridinyl)anilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-3-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.COc1cccc(N(CCOc2ccc(CCCC(=O)O)cc2)c2ccccc2)n1.O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2ccccn2)cc1.O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2cccnc2)cc1.O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nccs2)cc1
• InChI: InChI=1S/C25H29N3O3.C24H26N2O4.2C23H24N2O3.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;1-29-23-11-6-10-22(25-23)26(20-8-3-2-4-9-20)17-18-30-21-15-13-19(14-16-21)7-5-12-24(27)28;26-23(27)10-4-6-19-11-13-22(14-12-19)28-17-16-25(20-7-2-1-3-8-20)21-9-5-15-24-18-21;26-23(27)11-6-7-19-12-14-21(15-13-19)28-18-17-25(20-8-2-1-3-9-20)22-10-4-5-16-24-22;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);2-4,6,8-11,13-16H,5,7,12,17-18H2,1H3,(H,27,28);1-3,5,7-9,11-15,18H,4,6,10,16-17H2,(H,26,27);1-5,8-10,12-16H,6-7,11,17-18H2,(H,26,27);1-3,6-7,9-13,16H,4-5,8,14-15H2,(H,24,25)
• InChIKey: GXDYBAZWAWVUQR-UHFFFAOYSA-N
• XLogP: 23.67
• TPSA: 325.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 52
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1961.40
LogP ≤ 5	23.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

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-(N-(6-methoxy-2-pyridinyl)anilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-3-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-(N-(6-methoxy-2-pyridinyl)anilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-3-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid (CID 158392724) is 4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-(6-methoxy-2-pyridinyl)anilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-3-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-(N-(6-methoxy-2-pyridinyl)anilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-3-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-(N-(6-methoxy-2-pyridinyl)anilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-3-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.COc1cccc(N(CCOc2ccc(CCCC(=O)O)cc2)c2ccccc2)n1.O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2ccccn2)cc1.O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2cccnc2)cc1.O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nccs2)cc1.

What is the InChIKey of 4-[4-[2-[4-(dimethylamino)-N-pyridin-2-ylanilino]ethoxy]phenyl]butanoic acid;4-[4-[2-(N-(6-methoxy-2-pyridinyl)anilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-3-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?

The InChIKey is GXDYBAZWAWVUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3.C24H26N2O4.2C23H24N2O3.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;1-29-23-11-6-10-22(25-23)26(20-8-3-2-4-9-20)17-18-30-21-15-13-19(14-16-21)7-5-12-24(27)28;26-23(27)10-4-6-19-11-13-22(14-12-19)28-17-16-25(20-7-2-1-3-8-20)21-9-5-15-24-18-21;26-23(27)11-6-7-19-12-14-21(15-13-19)28-18-17-25(20-8-2-1-3-9-20)22-10-4-5-16-24-22;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);2-4,6,8-11,13-16H,5,7,12,17-18H2,1H3,(H,27,28);1-3,5,7-9,11-15,18H,4,6,10,16-17H2,(H,26,27);1-5,8-10,12-16H,6-7,11,17-18H2,(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-(N-(6-methoxy-2-pyridinyl)anilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-3-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-(N-(6-methoxy-2-pyridinyl)anilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-3-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid has a molecular weight of 1961.40 g/mol, XLogP of 23.67, 52 rotatable bonds, 5 hydrogen bond donors, and 23 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-(N-(6-methoxy-2-pyridinyl)anilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-2-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-(N-pyridin-3-ylanilino)ethoxy]phenyl]butanoic acid;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid is sourced from PubChem (CID 158392724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).