1-[(4-chlorophenyl)methyl]-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]piperidine-4-carboxamide

C26H32ClN3O — CID 40822125

About 1-[(4-chlorophenyl)methyl]-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]piperidine-4-carboxamide

1-[(4-chlorophenyl)methyl]-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]piperidine-4-carboxamide (PubChem CID 40822125) has the molecular formula C26H32ClN3O and a molecular weight of 438.02 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]piperidine-4-carboxamide
• PubChem CID: 40822125
• Molecular Formula: C26H32ClN3O
• Molecular Weight: 438.02 g/mol
• Exact Mass: 437.22
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]piperidine-4-carboxamide
• SMILES: CC(/C=N\NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1)=C/c1ccc(C(C)C)cc1
• InChI: InChI=1S/C26H32ClN3O/c1-19(2)23-8-4-21(5-9-23)16-20(3)17-28-29-26(31)24-12-14-30(15-13-24)18-22-6-10-25(27)11-7-22/h4-11,16-17,19,24H,12-15,18H2,1-3H3,(H,29,31)/b20-16-,28-17-
• InChIKey: QCGRNECDTWJPKJ-XKSALVIMSA-N
• XLogP: 5.88
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.02
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 1-[(4-chlorophenyl)methyl]-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]piperidine-4-carboxamide?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]piperidine-4-carboxamide (CID 40822125) is 1-[(4-chlorophenyl)methyl]-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]piperidine-4-carboxamide?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]piperidine-4-carboxamide is CC(/C=N\NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1)=C/c1ccc(C(C)C)cc1.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]piperidine-4-carboxamide?

The InChIKey is QCGRNECDTWJPKJ-XKSALVIMSA-N. The full InChI is InChI=1S/C26H32ClN3O/c1-19(2)23-8-4-21(5-9-23)16-20(3)17-28-29-26(31)24-12-14-30(15-13-24)18-22-6-10-25(27)11-7-22/h4-11,16-17,19,24H,12-15,18H2,1-3H3,(H,29,31)/b20-16-,28-17-.

What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]piperidine-4-carboxamide?

1-[(4-chlorophenyl)methyl]-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]piperidine-4-carboxamide has a molecular weight of 438.02 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-N-[(Z)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]piperidine-4-carboxamide is sourced from PubChem (CID 40822125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).