(Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]-N-phenylmethoxybut-2-enamide

C33H36ClN3O6 — CID 155367486

About (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]-N-phenylmethoxybut-2-enamide

(Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]-N-phenylmethoxybut-2-enamide (PubChem CID 155367486) has the molecular formula C33H36ClN3O6 and a molecular weight of 606.12 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]-N-phenylmethoxybut-2-enamide.

Molecular Properties

• Compound Name: (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]-N-phenylmethoxybut-2-enamide
• PubChem CID: 155367486
• Molecular Formula: C33H36ClN3O6
• Molecular Weight: 606.12 g/mol
• Exact Mass: 605.23
• IUPAC Name: (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]-N-phenylmethoxybut-2-enamide
• SMILES: O=C(/C=C/CNCCCCN1c2ccccc2CCc2ccc(Cl)cc21)NOCc1ccccc1.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/C29H32ClN3O2.C4H4O4/c30-26-17-16-25-15-14-24-11-4-5-12-27(24)33(28(25)21-26)20-7-6-18-31-19-8-13-29(34)32-35-22-23-9-2-1-3-10-23;5-3(6)1-2-4(7)8/h1-5,8-13,16-17,21,31H,6-7,14-15,18-20,22H2,(H,32,34);1-2H,(H,5,6)(H,7,8)/b13-8+;2-1-
• InChIKey: LZZXJDYWTLSPKV-PEEIFYITSA-N
• XLogP: 5.46
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.12
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]-N-phenylmethoxybut-2-enamide?

The IUPAC name of (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]-N-phenylmethoxybut-2-enamide (CID 155367486) is (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]-N-phenylmethoxybut-2-enamide.

What is the SMILES notation for (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]-N-phenylmethoxybut-2-enamide?

The canonical SMILES for (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]-N-phenylmethoxybut-2-enamide is O=C(/C=C/CNCCCCN1c2ccccc2CCc2ccc(Cl)cc21)NOCc1ccccc1.O=C(O)/C=C\C(=O)O.

What is the InChIKey of (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]-N-phenylmethoxybut-2-enamide?

The InChIKey is LZZXJDYWTLSPKV-PEEIFYITSA-N. The full InChI is InChI=1S/C29H32ClN3O2.C4H4O4/c30-26-17-16-25-15-14-24-11-4-5-12-27(24)33(28(25)21-26)20-7-6-18-31-19-8-13-29(34)32-35-22-23-9-2-1-3-10-23;5-3(6)1-2-4(7)8/h1-5,8-13,16-17,21,31H,6-7,14-15,18-20,22H2,(H,32,34);1-2H,(H,5,6)(H,7,8)/b13-8+;2-1-.

What are the key properties of (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]-N-phenylmethoxybut-2-enamide?

(Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]-N-phenylmethoxybut-2-enamide has a molecular weight of 606.12 g/mol, XLogP of 5.46, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-enedioic acid;(E)-4-[4-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]-N-phenylmethoxybut-2-enamide is sourced from PubChem (CID 155367486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).