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

C30H36ClN5O2 — CID 66637341

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

5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(3-methylphenyl)methylideneamino]benzamide (PubChem CID 66637341) has the molecular formula C30H36ClN5O2 and a molecular weight of 534.10 g/mol. Its IUPAC name is 5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(3-methylphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(3-methylphenyl)methylideneamino]benzamide
• PubChem CID: 66637341
• Molecular Formula: C30H36ClN5O2
• Molecular Weight: 534.10 g/mol
• Exact Mass: 533.26
• IUPAC Name: 5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(3-methylphenyl)methylideneamino]benzamide
• SMILES: CCN(CC)CCN(C)Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)NN=Cc2cccc(C)c2)c1
• InChI: InChI=1S/C30H36ClN5O2/c1-5-36(6-2)16-15-35(4)21-24-11-8-12-25(18-24)29(37)33-28-14-13-26(31)19-27(28)30(38)34-32-20-23-10-7-9-22(3)17-23/h7-14,17-20H,5-6,15-16,21H2,1-4H3,(H,33,37)(H,34,38)
• InChIKey: MQHOUXSGJOKCPX-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.10
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(3-methylphenyl)methylideneamino]benzamide?

The IUPAC name of 5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(3-methylphenyl)methylideneamino]benzamide (CID 66637341) is 5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(3-methylphenyl)methylideneamino]benzamide.

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

The canonical SMILES for 5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(3-methylphenyl)methylideneamino]benzamide is CCN(CC)CCN(C)Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)NN=Cc2cccc(C)c2)c1.

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

The InChIKey is MQHOUXSGJOKCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O2/c1-5-36(6-2)16-15-35(4)21-24-11-8-12-25(18-24)29(37)33-28-14-13-26(31)19-27(28)30(38)34-32-20-23-10-7-9-22(3)17-23/h7-14,17-20H,5-6,15-16,21H2,1-4H3,(H,33,37)(H,34,38).

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

5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(3-methylphenyl)methylideneamino]benzamide has a molecular weight of 534.10 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(3-methylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 66637341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).