2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide

C35H47N5O5 — CID 66638833

About 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide

2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide (PubChem CID 66638833) has the molecular formula C35H47N5O5 and a molecular weight of 617.79 g/mol. Its IUPAC name is 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide
• PubChem CID: 66638833
• Molecular Formula: C35H47N5O5
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.36
• IUPAC Name: 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide
• SMILES: CCN(CC)CCN(C)Cc1cccc(C(=O)Nc2ccc(OCCOCCOC)cc2C(=O)NN=Cc2ccc(C)cc2)c1
• InChI: InChI=1S/C35H47N5O5/c1-6-40(7-2)18-17-39(4)26-29-9-8-10-30(23-29)34(41)37-33-16-15-31(45-22-21-44-20-19-43-5)24-32(33)35(42)38-36-25-28-13-11-27(3)12-14-28/h8-16,23-25H,6-7,17-22,26H2,1-5H3,(H,37,41)(H,38,42)
• InChIKey: PFWOTNRPLLRSDJ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 104.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide?

The IUPAC name of 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide (CID 66638833) is 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide.

What is the SMILES notation for 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide?

The canonical SMILES for 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide is CCN(CC)CCN(C)Cc1cccc(C(=O)Nc2ccc(OCCOCCOC)cc2C(=O)NN=Cc2ccc(C)cc2)c1.

What is the InChIKey of 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide?

The InChIKey is PFWOTNRPLLRSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O5/c1-6-40(7-2)18-17-39(4)26-29-9-8-10-30(23-29)34(41)37-33-16-15-31(45-22-21-44-20-19-43-5)24-32(33)35(42)38-36-25-28-13-11-27(3)12-14-28/h8-16,23-25H,6-7,17-22,26H2,1-5H3,(H,37,41)(H,38,42).

What are the key properties of 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide?

2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide has a molecular weight of 617.79 g/mol, XLogP of 4.83, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethoxy]-N-[(4-methylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 66638833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).