3-chloro-N-[[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide

C25H23ClN4O2 — CID 4526591

About 3-chloro-N-[[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide

3-chloro-N-[[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 4526591) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 3-chloro-N-[[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide
• PubChem CID: 4526591
• Molecular Formula: C25H23ClN4O2
• Molecular Weight: 446.94 g/mol
• Exact Mass: 446.15
• IUPAC Name: 3-chloro-N-[[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide
• SMILES: CCn1c2ccccc2c2cc(NC(=O)CC(C)=NNC(=O)c3cccc(Cl)c3)ccc21
• InChI: InChI=1S/C25H23ClN4O2/c1-3-30-22-10-5-4-9-20(22)21-15-19(11-12-23(21)30)27-24(31)13-16(2)28-29-25(32)17-7-6-8-18(26)14-17/h4-12,14-15H,3,13H2,1-2H3,(H,27,31)(H,29,32)
• InChIKey: ASWIQMVEPNMMFH-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 75.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.94
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 3-chloro-N-[[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide?

The IUPAC name of 3-chloro-N-[[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide (CID 4526591) is 3-chloro-N-[[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide.

What is the SMILES notation for 3-chloro-N-[[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide?

The canonical SMILES for 3-chloro-N-[[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide is CCn1c2ccccc2c2cc(NC(=O)CC(C)=NNC(=O)c3cccc(Cl)c3)ccc21.

What is the InChIKey of 3-chloro-N-[[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide?

The InChIKey is ASWIQMVEPNMMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c1-3-30-22-10-5-4-9-20(22)21-15-19(11-12-23(21)30)27-24(31)13-16(2)28-29-25(32)17-7-6-8-18(26)14-17/h4-12,14-15H,3,13H2,1-2H3,(H,27,31)(H,29,32).

What are the key properties of 3-chloro-N-[[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide?

3-chloro-N-[[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 446.94 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[4-[(9-ethylcarbazol-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 4526591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).