3-(3-chlorophenyl)propanal;4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide;methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate

C49H54Cl3N7O7 — CID 159575836

About 3-(3-chlorophenyl)propanal;4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide;methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate

3-(3-chlorophenyl)propanal;4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide;methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate (PubChem CID 159575836) has the molecular formula C49H54Cl3N7O7 and a molecular weight of 959.37 g/mol. Its IUPAC name is 3-(3-chlorophenyl)propanal;4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide;methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)propanal;4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide;methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate
• PubChem CID: 159575836
• Molecular Formula: C49H54Cl3N7O7
• Molecular Weight: 959.37 g/mol
• Exact Mass: 957.32
• IUPAC Name: 3-(3-chlorophenyl)propanal;4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide;methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate
• SMILES: CCONC(=O)c1cc(NCCCc2cccc(Cl)c2)ccn1.COC(=O)c1cc(N)ccn1.COC(=O)c1cc(NCCCc2cccc(Cl)c2)ccn1.O=CCCc1cccc(Cl)c1
• InChI: InChI=1S/C17H20ClN3O2.C16H17ClN2O2.C9H9ClO.C7H8N2O2/c1-2-23-21-17(22)16-12-15(8-10-20-16)19-9-4-6-13-5-3-7-14(18)11-13;1-21-16(20)15-11-14(7-9-19-15)18-8-3-5-12-4-2-6-13(17)10-12;10-9-5-1-3-8(7-9)4-2-6-11;1-11-7(10)6-4-5(8)2-3-9-6/h3,5,7-8,10-12H,2,4,6,9H2,1H3,(H,19,20)(H,21,22);2,4,6-7,9-11H,3,5,8H2,1H3,(H,18,19);1,3,5-7H,2,4H2;2-4H,1H3,(H2,8,9)
• InChIKey: MIJWCLZAKZBFNI-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 196.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.37
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)propanal;4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide;methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate?

The IUPAC name of 3-(3-chlorophenyl)propanal;4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide;methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate (CID 159575836) is 3-(3-chlorophenyl)propanal;4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide;methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate.

What is the SMILES notation for 3-(3-chlorophenyl)propanal;4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide;methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate?

The canonical SMILES for 3-(3-chlorophenyl)propanal;4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide;methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate is CCONC(=O)c1cc(NCCCc2cccc(Cl)c2)ccn1.COC(=O)c1cc(N)ccn1.COC(=O)c1cc(NCCCc2cccc(Cl)c2)ccn1.O=CCCc1cccc(Cl)c1.

What is the InChIKey of 3-(3-chlorophenyl)propanal;4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide;methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate?

The InChIKey is MIJWCLZAKZBFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2.C16H17ClN2O2.C9H9ClO.C7H8N2O2/c1-2-23-21-17(22)16-12-15(8-10-20-16)19-9-4-6-13-5-3-7-14(18)11-13;1-21-16(20)15-11-14(7-9-19-15)18-8-3-5-12-4-2-6-13(17)10-12;10-9-5-1-3-8(7-9)4-2-6-11;1-11-7(10)6-4-5(8)2-3-9-6/h3,5,7-8,10-12H,2,4,6,9H2,1H3,(H,19,20)(H,21,22);2,4,6-7,9-11H,3,5,8H2,1H3,(H,18,19);1,3,5-7H,2,4H2;2-4H,1H3,(H2,8,9).

What are the key properties of 3-(3-chlorophenyl)propanal;4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide;methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate?

3-(3-chlorophenyl)propanal;4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide;methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate has a molecular weight of 959.37 g/mol, XLogP of 9.95, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)propanal;4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide;methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate is sourced from PubChem (CID 159575836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).