ethyl 6-chloro-2-[[1-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pyridine-3-carboxylate

C24H32ClN3O4 — CID 168991279

About ethyl 6-chloro-2-[[1-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pyridine-3-carboxylate

ethyl 6-chloro-2-[[1-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pyridine-3-carboxylate (PubChem CID 168991279) has the molecular formula C24H32ClN3O4 and a molecular weight of 461.99 g/mol. Its IUPAC name is ethyl 6-chloro-2-[[1-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-chloro-2-[[1-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pyridine-3-carboxylate
• PubChem CID: 168991279
• Molecular Formula: C24H32ClN3O4
• Molecular Weight: 461.99 g/mol
• Exact Mass: 461.21
• IUPAC Name: ethyl 6-chloro-2-[[1-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1ccc(Cl)nc1NC(CCNC(=O)OC(C)(C)C)c1cccc(CC)c1
• InChI: InChI=1S/C24H32ClN3O4/c1-6-16-9-8-10-17(15-16)19(13-14-26-23(30)32-24(3,4)5)27-21-18(22(29)31-7-2)11-12-20(25)28-21/h8-12,15,19H,6-7,13-14H2,1-5H3,(H,26,30)(H,27,28)
• InChIKey: AZRVRCUJAARZIB-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.99
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-[[1-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-chloro-2-[[1-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pyridine-3-carboxylate (CID 168991279) is ethyl 6-chloro-2-[[1-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-chloro-2-[[1-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-chloro-2-[[1-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pyridine-3-carboxylate is CCOC(=O)c1ccc(Cl)nc1NC(CCNC(=O)OC(C)(C)C)c1cccc(CC)c1.

What is the InChIKey of ethyl 6-chloro-2-[[1-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pyridine-3-carboxylate?

The InChIKey is AZRVRCUJAARZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O4/c1-6-16-9-8-10-17(15-16)19(13-14-26-23(30)32-24(3,4)5)27-21-18(22(29)31-7-2)11-12-20(25)28-21/h8-12,15,19H,6-7,13-14H2,1-5H3,(H,26,30)(H,27,28).

What are the key properties of ethyl 6-chloro-2-[[1-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pyridine-3-carboxylate?

ethyl 6-chloro-2-[[1-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pyridine-3-carboxylate has a molecular weight of 461.99 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-chloro-2-[[1-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 168991279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).