3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide

C28H32ClN3O3 — CID 90718602

About 3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide

3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide (PubChem CID 90718602) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide
• PubChem CID: 90718602
• Molecular Formula: C28H32ClN3O3
• Molecular Weight: 494.04 g/mol
• Exact Mass: 493.21
• IUPAC Name: 3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide
• SMILES: Cc1cc(/C=N\NC(=O)c2ccc(O)c(Cl)c2)cc(C)c1OCCNCc1ccc(C(C)C)cc1
• InChI: InChI=1S/C28H32ClN3O3/c1-18(2)23-7-5-21(6-8-23)16-30-11-12-35-27-19(3)13-22(14-20(27)4)17-31-32-28(34)24-9-10-26(33)25(29)15-24/h5-10,13-15,17-18,30,33H,11-12,16H2,1-4H3,(H,32,34)/b31-17-
• InChIKey: RUIAMNSGRALIHE-LJUMEUDFSA-N
• XLogP: 5.72
• TPSA: 82.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.04
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide?

The IUPAC name of 3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide (CID 90718602) is 3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide.

What is the SMILES notation for 3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide?

The canonical SMILES for 3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide is Cc1cc(/C=N\NC(=O)c2ccc(O)c(Cl)c2)cc(C)c1OCCNCc1ccc(C(C)C)cc1.

What is the InChIKey of 3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide?

The InChIKey is RUIAMNSGRALIHE-LJUMEUDFSA-N. The full InChI is InChI=1S/C28H32ClN3O3/c1-18(2)23-7-5-21(6-8-23)16-30-11-12-35-27-19(3)13-22(14-20(27)4)17-31-32-28(34)24-9-10-26(33)25(29)15-24/h5-10,13-15,17-18,30,33H,11-12,16H2,1-4H3,(H,32,34)/b31-17-.

What are the key properties of 3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide?

3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 494.04 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(Z)-[3,5-dimethyl-4-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]phenyl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 90718602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).