4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide

C22H28ClN7O — CID 18770767

About 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide

4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide (PubChem CID 18770767) has the molecular formula C22H28ClN7O and a molecular weight of 441.97 g/mol. Its IUPAC name is 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide
• PubChem CID: 18770767
• Molecular Formula: C22H28ClN7O
• Molecular Weight: 441.97 g/mol
• Exact Mass: 441.20
• IUPAC Name: 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide
• SMILES: CN(C)CCC(C)(C)C(/N=C(/NC#N)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H28ClN7O/c1-22(2,11-13-30(3)4)20(28-19(31)16-7-9-17(23)10-8-16)29-21(26-15-24)27-18-6-5-12-25-14-18/h5-10,12,14,20H,11,13H2,1-4H3,(H,28,31)(H2,26,27,29)
• InChIKey: VKROSJVEUORTKO-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 105.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.97
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide?

The IUPAC name of 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide (CID 18770767) is 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide.

What is the SMILES notation for 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide?

The canonical SMILES for 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide is CN(C)CCC(C)(C)C(/N=C(/NC#N)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide?

The InChIKey is VKROSJVEUORTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7O/c1-22(2,11-13-30(3)4)20(28-19(31)16-7-9-17(23)10-8-16)29-21(26-15-24)27-18-6-5-12-25-14-18/h5-10,12,14,20H,11,13H2,1-4H3,(H,28,31)(H2,26,27,29).

What are the key properties of 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide?

4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide has a molecular weight of 441.97 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide is sourced from PubChem (CID 18770767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).