2-[4-[(2R)-butan-2-yl]phenyl]-N-[[1-(2-phenylethyl)piperidin-4-ylidene]amino]quinoline-4-carboxamide

C33H36N4O — CID 29057547

About 2-[4-[(2R)-butan-2-yl]phenyl]-N-[[1-(2-phenylethyl)piperidin-4-ylidene]amino]quinoline-4-carboxamide

2-[4-[(2R)-butan-2-yl]phenyl]-N-[[1-(2-phenylethyl)piperidin-4-ylidene]amino]quinoline-4-carboxamide (PubChem CID 29057547) has the molecular formula C33H36N4O and a molecular weight of 504.68 g/mol. Its IUPAC name is 2-[4-[(2R)-butan-2-yl]phenyl]-N-[[1-(2-phenylethyl)piperidin-4-ylidene]amino]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[(2R)-butan-2-yl]phenyl]-N-[[1-(2-phenylethyl)piperidin-4-ylidene]amino]quinoline-4-carboxamide
• PubChem CID: 29057547
• Molecular Formula: C33H36N4O
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.29
• IUPAC Name: 2-[4-[(2R)-butan-2-yl]phenyl]-N-[[1-(2-phenylethyl)piperidin-4-ylidene]amino]quinoline-4-carboxamide
• SMILES: CC[C@@H](C)c1ccc(-c2cc(C(=O)NN=C3CCN(CCc4ccccc4)CC3)c3ccccc3n2)cc1
• InChI: InChI=1S/C33H36N4O/c1-3-24(2)26-13-15-27(16-14-26)32-23-30(29-11-7-8-12-31(29)34-32)33(38)36-35-28-18-21-37(22-19-28)20-17-25-9-5-4-6-10-25/h4-16,23-24H,3,17-22H2,1-2H3,(H,36,38)/t24-/m1/s1
• InChIKey: AVKYXAKOKFXOTA-XMMPIXPASA-N
• XLogP: 6.84
• TPSA: 57.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-butan-2-yl]phenyl]-N-[[1-(2-phenylethyl)piperidin-4-ylidene]amino]quinoline-4-carboxamide?

The IUPAC name of 2-[4-[(2R)-butan-2-yl]phenyl]-N-[[1-(2-phenylethyl)piperidin-4-ylidene]amino]quinoline-4-carboxamide (CID 29057547) is 2-[4-[(2R)-butan-2-yl]phenyl]-N-[[1-(2-phenylethyl)piperidin-4-ylidene]amino]quinoline-4-carboxamide.

What is the SMILES notation for 2-[4-[(2R)-butan-2-yl]phenyl]-N-[[1-(2-phenylethyl)piperidin-4-ylidene]amino]quinoline-4-carboxamide?

The canonical SMILES for 2-[4-[(2R)-butan-2-yl]phenyl]-N-[[1-(2-phenylethyl)piperidin-4-ylidene]amino]quinoline-4-carboxamide is CC[C@@H](C)c1ccc(-c2cc(C(=O)NN=C3CCN(CCc4ccccc4)CC3)c3ccccc3n2)cc1.

What is the InChIKey of 2-[4-[(2R)-butan-2-yl]phenyl]-N-[[1-(2-phenylethyl)piperidin-4-ylidene]amino]quinoline-4-carboxamide?

The InChIKey is AVKYXAKOKFXOTA-XMMPIXPASA-N. The full InChI is InChI=1S/C33H36N4O/c1-3-24(2)26-13-15-27(16-14-26)32-23-30(29-11-7-8-12-31(29)34-32)33(38)36-35-28-18-21-37(22-19-28)20-17-25-9-5-4-6-10-25/h4-16,23-24H,3,17-22H2,1-2H3,(H,36,38)/t24-/m1/s1.

What are the key properties of 2-[4-[(2R)-butan-2-yl]phenyl]-N-[[1-(2-phenylethyl)piperidin-4-ylidene]amino]quinoline-4-carboxamide?

2-[4-[(2R)-butan-2-yl]phenyl]-N-[[1-(2-phenylethyl)piperidin-4-ylidene]amino]quinoline-4-carboxamide has a molecular weight of 504.68 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R)-butan-2-yl]phenyl]-N-[[1-(2-phenylethyl)piperidin-4-ylidene]amino]quinoline-4-carboxamide is sourced from PubChem (CID 29057547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).