3-(5-chloro-2-pyridinyl)-1-[2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]phenyl]but-3-en-1-one

C28H29ClN4O — CID 142083527

About 3-(5-chloro-2-pyridinyl)-1-[2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]phenyl]but-3-en-1-one

3-(5-chloro-2-pyridinyl)-1-[2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]phenyl]but-3-en-1-one (PubChem CID 142083527) has the molecular formula C28H29ClN4O and a molecular weight of 473.02 g/mol. Its IUPAC name is 3-(5-chloro-2-pyridinyl)-1-[2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]phenyl]but-3-en-1-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-pyridinyl)-1-[2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]phenyl]but-3-en-1-one
• PubChem CID: 142083527
• Molecular Formula: C28H29ClN4O
• Molecular Weight: 473.02 g/mol
• Exact Mass: 472.20
• IUPAC Name: 3-(5-chloro-2-pyridinyl)-1-[2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]phenyl]but-3-en-1-one
• SMILES: [H]/N=C(/c1ccc(NCc2ccccc2C(=O)CC(=C)c2ccc(Cl)cn2)cc1)N1CCCCC1
• InChI: InChI=1S/C28H29ClN4O/c1-20(26-14-11-23(29)19-32-26)17-27(34)25-8-4-3-7-22(25)18-31-24-12-9-21(10-13-24)28(30)33-15-5-2-6-16-33/h3-4,7-14,19,30-31H,1-2,5-6,15-18H2/b30-28-
• InChIKey: DRZQKSPZNGBFAF-HYOGKJQXSA-N
• XLogP: 6.44
• TPSA: 69.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.02
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyridinyl)-1-[2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]phenyl]but-3-en-1-one?

The IUPAC name of 3-(5-chloro-2-pyridinyl)-1-[2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]phenyl]but-3-en-1-one (CID 142083527) is 3-(5-chloro-2-pyridinyl)-1-[2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]phenyl]but-3-en-1-one.

What is the SMILES notation for 3-(5-chloro-2-pyridinyl)-1-[2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]phenyl]but-3-en-1-one?

The canonical SMILES for 3-(5-chloro-2-pyridinyl)-1-[2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]phenyl]but-3-en-1-one is [H]/N=C(/c1ccc(NCc2ccccc2C(=O)CC(=C)c2ccc(Cl)cn2)cc1)N1CCCCC1.

What is the InChIKey of 3-(5-chloro-2-pyridinyl)-1-[2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]phenyl]but-3-en-1-one?

The InChIKey is DRZQKSPZNGBFAF-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H29ClN4O/c1-20(26-14-11-23(29)19-32-26)17-27(34)25-8-4-3-7-22(25)18-31-24-12-9-21(10-13-24)28(30)33-15-5-2-6-16-33/h3-4,7-14,19,30-31H,1-2,5-6,15-18H2/b30-28-.

What are the key properties of 3-(5-chloro-2-pyridinyl)-1-[2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]phenyl]but-3-en-1-one?

3-(5-chloro-2-pyridinyl)-1-[2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]phenyl]but-3-en-1-one has a molecular weight of 473.02 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-pyridinyl)-1-[2-[[4-(piperidine-1-carboximidoyl)anilino]methyl]phenyl]but-3-en-1-one is sourced from PubChem (CID 142083527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).