5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide

C29H34ClN5O3 — CID 23107530

About 5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide

5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide (PubChem CID 23107530) has the molecular formula C29H34ClN5O3 and a molecular weight of 536.08 g/mol. Its IUPAC name is 5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
• PubChem CID: 23107530
• Molecular Formula: C29H34ClN5O3
• Molecular Weight: 536.08 g/mol
• Exact Mass: 535.24
• IUPAC Name: 5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
• SMILES: CCN(CC)CCN(C)Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)N/N=C/c2cccc(O)c2)c1
• InChI: InChI=1S/C29H34ClN5O3/c1-4-35(5-2)15-14-34(3)20-22-9-6-10-23(16-22)28(37)32-27-13-12-24(30)18-26(27)29(38)33-31-19-21-8-7-11-25(36)17-21/h6-13,16-19,36H,4-5,14-15,20H2,1-3H3,(H,32,37)(H,33,38)/b31-19+
• InChIKey: DHDQOIBNHZGFCI-ZCTHSVRISA-N
• XLogP: 4.84
• TPSA: 97.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.08
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide?

The IUPAC name of 5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide (CID 23107530) is 5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide.

What is the SMILES notation for 5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide?

The canonical SMILES for 5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide is CCN(CC)CCN(C)Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)N/N=C/c2cccc(O)c2)c1.

What is the InChIKey of 5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide?

The InChIKey is DHDQOIBNHZGFCI-ZCTHSVRISA-N. The full InChI is InChI=1S/C29H34ClN5O3/c1-4-35(5-2)15-14-34(3)20-22-9-6-10-23(16-22)28(37)32-27-13-12-24(30)18-26(27)29(38)33-31-19-21-8-7-11-25(36)17-21/h6-13,16-19,36H,4-5,14-15,20H2,1-3H3,(H,32,37)(H,33,38)/b31-19+.

What are the key properties of 5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide?

5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide has a molecular weight of 536.08 g/mol, XLogP of 4.84, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 23107530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).