3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide

C18H17Cl3N6O2 — CID 74002893

About 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide

3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide (PubChem CID 74002893) has the molecular formula C18H17Cl3N6O2 and a molecular weight of 455.73 g/mol. Its IUPAC name is 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide
• PubChem CID: 74002893
• Molecular Formula: C18H17Cl3N6O2
• Molecular Weight: 455.73 g/mol
• Exact Mass: 454.05
• IUPAC Name: 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide
• SMILES: COc1ncccc1NC(=NC(NC(=O)c1cccc(Cl)c1)C(C)(Cl)Cl)NC#N
• InChI: InChI=1S/C18H17Cl3N6O2/c1-18(20,21)16(26-14(28)11-5-3-6-12(19)9-11)27-17(24-10-22)25-13-7-4-8-23-15(13)29-2/h3-9,16H,1-2H3,(H,26,28)(H2,24,25,27)
• InChIKey: LQDJLJMYAJQKEB-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 111.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.73
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide?

The IUPAC name of 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide (CID 74002893) is 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide.

What is the SMILES notation for 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide?

The canonical SMILES for 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide is COc1ncccc1NC(=NC(NC(=O)c1cccc(Cl)c1)C(C)(Cl)Cl)NC#N.

What is the InChIKey of 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide?

The InChIKey is LQDJLJMYAJQKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N6O2/c1-18(20,21)16(26-14(28)11-5-3-6-12(19)9-11)27-17(24-10-22)25-13-7-4-8-23-15(13)29-2/h3-9,16H,1-2H3,(H,26,28)(H2,24,25,27).

What are the key properties of 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide?

3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide has a molecular weight of 455.73 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide is sourced from PubChem (CID 74002893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).