4-[(1S)-1-[[5-chloro-2-[4-[2-(dimethylamino)ethyl]phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid

C25H26ClN3O4 — CID 58905357

About 4-[(1S)-1-[[5-chloro-2-[4-[2-(dimethylamino)ethyl]phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-chloro-2-[4-[2-(dimethylamino)ethyl]phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 58905357) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-chloro-2-[4-[2-(dimethylamino)ethyl]phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[5-chloro-2-[4-[2-(dimethylamino)ethyl]phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 58905357
• Molecular Formula: C25H26ClN3O4
• Molecular Weight: 467.95 g/mol
• Exact Mass: 467.16
• IUPAC Name: 4-[(1S)-1-[[5-chloro-2-[4-[2-(dimethylamino)ethyl]phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(Cl)cnc1Oc1ccc(CCN(C)C)cc1)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H26ClN3O4/c1-16(18-6-8-19(9-7-18)25(31)32)28-23(30)22-14-20(26)15-27-24(22)33-21-10-4-17(5-11-21)12-13-29(2)3/h4-11,14-16H,12-13H2,1-3H3,(H,28,30)(H,31,32)/t16-/m0/s1
• InChIKey: VJAPACLWZIGFSD-INIZCTEOSA-N
• XLogP: 4.82
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.95
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-chloro-2-[4-[2-(dimethylamino)ethyl]phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[5-chloro-2-[4-[2-(dimethylamino)ethyl]phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid (CID 58905357) is 4-[(1S)-1-[[5-chloro-2-[4-[2-(dimethylamino)ethyl]phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[5-chloro-2-[4-[2-(dimethylamino)ethyl]phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[5-chloro-2-[4-[2-(dimethylamino)ethyl]phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(Cl)cnc1Oc1ccc(CCN(C)C)cc1)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[5-chloro-2-[4-[2-(dimethylamino)ethyl]phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is VJAPACLWZIGFSD-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-16(18-6-8-19(9-7-18)25(31)32)28-23(30)22-14-20(26)15-27-24(22)33-21-10-4-17(5-11-21)12-13-29(2)3/h4-11,14-16H,12-13H2,1-3H3,(H,28,30)(H,31,32)/t16-/m0/s1.

What are the key properties of 4-[(1S)-1-[[5-chloro-2-[4-[2-(dimethylamino)ethyl]phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[5-chloro-2-[4-[2-(dimethylamino)ethyl]phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 467.95 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[5-chloro-2-[4-[2-(dimethylamino)ethyl]phenoxy]pyridine-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 58905357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).