N-butyl-4-[4-(2-methylphenyl)piperazin-1-yl]-3-[[(Z)-2-(propan-2-ylideneamino)but-2-enoyl]amino]benzamide

C29H39N5O2 — CID 130372728

About N-butyl-4-[4-(2-methylphenyl)piperazin-1-yl]-3-[[(Z)-2-(propan-2-ylideneamino)but-2-enoyl]amino]benzamide

N-butyl-4-[4-(2-methylphenyl)piperazin-1-yl]-3-[[(Z)-2-(propan-2-ylideneamino)but-2-enoyl]amino]benzamide (PubChem CID 130372728) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is N-butyl-4-[4-(2-methylphenyl)piperazin-1-yl]-3-[[(Z)-2-(propan-2-ylideneamino)but-2-enoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-butyl-4-[4-(2-methylphenyl)piperazin-1-yl]-3-[[(Z)-2-(propan-2-ylideneamino)but-2-enoyl]amino]benzamide
• PubChem CID: 130372728
• Molecular Formula: C29H39N5O2
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.31
• IUPAC Name: N-butyl-4-[4-(2-methylphenyl)piperazin-1-yl]-3-[[(Z)-2-(propan-2-ylideneamino)but-2-enoyl]amino]benzamide
• SMILES: C/C=C(\N=C(C)C)C(=O)Nc1cc(C(=O)NCCCC)ccc1N1CCN(c2ccccc2C)CC1
• InChI: InChI=1S/C29H39N5O2/c1-6-8-15-30-28(35)23-13-14-27(25(20-23)32-29(36)24(7-2)31-21(3)4)34-18-16-33(17-19-34)26-12-10-9-11-22(26)5/h7,9-14,20H,6,8,15-19H2,1-5H3,(H,30,35)(H,32,36)/b24-7-
• InChIKey: CBAFVNBWGDQUMU-VAPIAZESSA-N
• XLogP: 5.17
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[4-(2-methylphenyl)piperazin-1-yl]-3-[[(Z)-2-(propan-2-ylideneamino)but-2-enoyl]amino]benzamide?

The IUPAC name of N-butyl-4-[4-(2-methylphenyl)piperazin-1-yl]-3-[[(Z)-2-(propan-2-ylideneamino)but-2-enoyl]amino]benzamide (CID 130372728) is N-butyl-4-[4-(2-methylphenyl)piperazin-1-yl]-3-[[(Z)-2-(propan-2-ylideneamino)but-2-enoyl]amino]benzamide.

What is the SMILES notation for N-butyl-4-[4-(2-methylphenyl)piperazin-1-yl]-3-[[(Z)-2-(propan-2-ylideneamino)but-2-enoyl]amino]benzamide?

The canonical SMILES for N-butyl-4-[4-(2-methylphenyl)piperazin-1-yl]-3-[[(Z)-2-(propan-2-ylideneamino)but-2-enoyl]amino]benzamide is C/C=C(\N=C(C)C)C(=O)Nc1cc(C(=O)NCCCC)ccc1N1CCN(c2ccccc2C)CC1.

What is the InChIKey of N-butyl-4-[4-(2-methylphenyl)piperazin-1-yl]-3-[[(Z)-2-(propan-2-ylideneamino)but-2-enoyl]amino]benzamide?

The InChIKey is CBAFVNBWGDQUMU-VAPIAZESSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-6-8-15-30-28(35)23-13-14-27(25(20-23)32-29(36)24(7-2)31-21(3)4)34-18-16-33(17-19-34)26-12-10-9-11-22(26)5/h7,9-14,20H,6,8,15-19H2,1-5H3,(H,30,35)(H,32,36)/b24-7-.

What are the key properties of N-butyl-4-[4-(2-methylphenyl)piperazin-1-yl]-3-[[(Z)-2-(propan-2-ylideneamino)but-2-enoyl]amino]benzamide?

N-butyl-4-[4-(2-methylphenyl)piperazin-1-yl]-3-[[(Z)-2-(propan-2-ylideneamino)but-2-enoyl]amino]benzamide has a molecular weight of 489.66 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-[4-(2-methylphenyl)piperazin-1-yl]-3-[[(Z)-2-(propan-2-ylideneamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 130372728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).