N-(5-chloro-2-pyridinyl)-2-[3-[(1Z)-3-hydroxy-1-(methylamino)buta-1,3-dienyl]piperidin-1-yl]propanamide;propane

C24H41ClN4O2 — CID 164584652

About N-(5-chloro-2-pyridinyl)-2-[3-[(1Z)-3-hydroxy-1-(methylamino)buta-1,3-dienyl]piperidin-1-yl]propanamide;propane

N-(5-chloro-2-pyridinyl)-2-[3-[(1Z)-3-hydroxy-1-(methylamino)buta-1,3-dienyl]piperidin-1-yl]propanamide;propane (PubChem CID 164584652) has the molecular formula C24H41ClN4O2 and a molecular weight of 453.07 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[3-[(1Z)-3-hydroxy-1-(methylamino)buta-1,3-dienyl]piperidin-1-yl]propanamide;propane.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-2-[3-[(1Z)-3-hydroxy-1-(methylamino)buta-1,3-dienyl]piperidin-1-yl]propanamide;propane
• PubChem CID: 164584652
• Molecular Formula: C24H41ClN4O2
• Molecular Weight: 453.07 g/mol
• Exact Mass: 452.29
• IUPAC Name: N-(5-chloro-2-pyridinyl)-2-[3-[(1Z)-3-hydroxy-1-(methylamino)buta-1,3-dienyl]piperidin-1-yl]propanamide;propane
• SMILES: C=C(O)/C=C(\NC)C1CCCN(C(C)C(=O)Nc2ccc(Cl)cn2)C1.CCC.CCC
• InChI: InChI=1S/C18H25ClN4O2.2C3H8/c1-12(24)9-16(20-3)14-5-4-8-23(11-14)13(2)18(25)22-17-7-6-15(19)10-21-17;2*1-3-2/h6-7,9-10,13-14,20,24H,1,4-5,8,11H2,2-3H3,(H,21,22,25);2*3H2,1-2H3/b16-9-
• InChIKey: PVJOMLJCXUSPGJ-ULPVBNQHSA-N
• XLogP: 5.78
• TPSA: 77.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.07
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[3-[(1Z)-3-hydroxy-1-(methylamino)buta-1,3-dienyl]piperidin-1-yl]propanamide;propane?

The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[3-[(1Z)-3-hydroxy-1-(methylamino)buta-1,3-dienyl]piperidin-1-yl]propanamide;propane (CID 164584652) is N-(5-chloro-2-pyridinyl)-2-[3-[(1Z)-3-hydroxy-1-(methylamino)buta-1,3-dienyl]piperidin-1-yl]propanamide;propane.

What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[3-[(1Z)-3-hydroxy-1-(methylamino)buta-1,3-dienyl]piperidin-1-yl]propanamide;propane?

The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[3-[(1Z)-3-hydroxy-1-(methylamino)buta-1,3-dienyl]piperidin-1-yl]propanamide;propane is C=C(O)/C=C(\NC)C1CCCN(C(C)C(=O)Nc2ccc(Cl)cn2)C1.CCC.CCC.

What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[3-[(1Z)-3-hydroxy-1-(methylamino)buta-1,3-dienyl]piperidin-1-yl]propanamide;propane?

The InChIKey is PVJOMLJCXUSPGJ-ULPVBNQHSA-N. The full InChI is InChI=1S/C18H25ClN4O2.2C3H8/c1-12(24)9-16(20-3)14-5-4-8-23(11-14)13(2)18(25)22-17-7-6-15(19)10-21-17;2*1-3-2/h6-7,9-10,13-14,20,24H,1,4-5,8,11H2,2-3H3,(H,21,22,25);2*3H2,1-2H3/b16-9-;;.

What are the key properties of N-(5-chloro-2-pyridinyl)-2-[3-[(1Z)-3-hydroxy-1-(methylamino)buta-1,3-dienyl]piperidin-1-yl]propanamide;propane?

N-(5-chloro-2-pyridinyl)-2-[3-[(1Z)-3-hydroxy-1-(methylamino)buta-1,3-dienyl]piperidin-1-yl]propanamide;propane has a molecular weight of 453.07 g/mol, XLogP of 5.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-2-[3-[(1Z)-3-hydroxy-1-(methylamino)buta-1,3-dienyl]piperidin-1-yl]propanamide;propane is sourced from PubChem (CID 164584652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).