4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one

C₂₇H₃₃N₃O₂ — CID 145101478

About 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one

4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one (PubChem CID 145101478) has the molecular formula C₂₇H₃₃N₃O₂ and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one.

Molecular Properties

• Compound Name: 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one
• PubChem CID: 145101478
• Molecular Formula: C₂₇H₃₃N₃O₂
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.26
• IUPAC Name: 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one
• SMILES: CCc1ccccc1/C(CCCN1CCC(Nc2cc(=O)oc3ccccc23)CC1)=N/C
• InChI: InChI=1S/C27H33N3O2/c1-3-20-9-4-5-10-22(20)24(28-2)12-8-16-30-17-14-21(15-18-30)29-25-19-27(31)32-26-13-7-6-11-23(25)26/h4-7,9-11,13,19,21,29H,3,8,12,14-18H2,1-2H3/b28-24+
• InChIKey: SCWIBSJJVQEWKX-ZZIIXHQDSA-N
• XLogP: 5.13
• TPSA: 57.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one?

The IUPAC name of 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one (CID 145101478) is 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one.

What is the SMILES notation for 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one?

The canonical SMILES for 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one is CCc1ccccc1/C(CCCN1CCC(Nc2cc(=O)oc3ccccc23)CC1)=N/C.

What is the InChIKey of 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one?

The InChIKey is SCWIBSJJVQEWKX-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-3-20-9-4-5-10-22(20)24(28-2)12-8-16-30-17-14-21(15-18-30)29-25-19-27(31)32-26-13-7-6-11-23(25)26/h4-7,9-11,13,19,21,29H,3,8,12,14-18H2,1-2H3/b28-24+.

What are the key properties of 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one?

4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one has a molecular weight of 431.58 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[4-(2-ethylphenyl)-4-methyliminobutyl]piperidin-4-yl]amino]chromen-2-one is sourced from PubChem (CID 145101478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145101478 — identifiers, structure, computed properties (public domain)

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