1-(ethylamino)ethenyl 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)ethenyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboximidate

C32H45ClN6O — CID 89332928

About 1-(ethylamino)ethenyl 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)ethenyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboximidate

1-(ethylamino)ethenyl 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)ethenyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboximidate (PubChem CID 89332928) has the molecular formula C32H45ClN6O and a molecular weight of 565.21 g/mol. Its IUPAC name is 1-(ethylamino)ethenyl 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)ethenyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboximidate.

Molecular Properties

• Compound Name: 1-(ethylamino)ethenyl 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)ethenyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboximidate
• PubChem CID: 89332928
• Molecular Formula: C32H45ClN6O
• Molecular Weight: 565.21 g/mol
• Exact Mass: 564.33
• IUPAC Name: 1-(ethylamino)ethenyl 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)ethenyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboximidate
• SMILES: C=C(NCC)O/C(=N\C)c1ccc(N2C[C@H](CC)N(C3CCN(C(=C)c4ccc(Cl)cc4)CC3)C[C@H]2C)c(C)n1
• InChI: InChI=1S/C32H45ClN6O/c1-8-28-21-38(31-15-14-30(36-23(31)4)32(34-7)40-25(6)35-9-2)22(3)20-39(28)29-16-18-37(19-17-29)24(5)26-10-12-27(33)13-11-26/h10-15,22,28-29,35H,5-6,8-9,16-21H2,1-4,7H3/b34-32-/t22-,28+/m1/s1
• InChIKey: IHTYIKKWZHETFL-CFOLFHNUSA-N
• XLogP: 5.94
• TPSA: 56.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.21
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)ethenyl 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)ethenyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboximidate?

The IUPAC name of 1-(ethylamino)ethenyl 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)ethenyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboximidate (CID 89332928) is 1-(ethylamino)ethenyl 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)ethenyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboximidate.

What is the SMILES notation for 1-(ethylamino)ethenyl 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)ethenyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboximidate?

The canonical SMILES for 1-(ethylamino)ethenyl 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)ethenyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboximidate is C=C(NCC)O/C(=N\C)c1ccc(N2C[C@H](CC)N(C3CCN(C(=C)c4ccc(Cl)cc4)CC3)C[C@H]2C)c(C)n1.

What is the InChIKey of 1-(ethylamino)ethenyl 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)ethenyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboximidate?

The InChIKey is IHTYIKKWZHETFL-CFOLFHNUSA-N. The full InChI is InChI=1S/C32H45ClN6O/c1-8-28-21-38(31-15-14-30(36-23(31)4)32(34-7)40-25(6)35-9-2)22(3)20-39(28)29-16-18-37(19-17-29)24(5)26-10-12-27(33)13-11-26/h10-15,22,28-29,35H,5-6,8-9,16-21H2,1-4,7H3/b34-32-/t22-,28+/m1/s1.

What are the key properties of 1-(ethylamino)ethenyl 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)ethenyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboximidate?

1-(ethylamino)ethenyl 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)ethenyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboximidate has a molecular weight of 565.21 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(ethylamino)ethenyl 5-[(2R,5S)-4-[1-[1-(4-chlorophenyl)ethenyl]piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboximidate is sourced from PubChem (CID 89332928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).