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

C21H25ClN6O2 — CID 18770668

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

4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-methoxy-2,2-dimethylbutyl]benzamide (PubChem CID 18770668) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-methoxy-2,2-dimethylbutyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-methoxy-2,2-dimethylbutyl]benzamide
• PubChem CID: 18770668
• Molecular Formula: C21H25ClN6O2
• Molecular Weight: 428.92 g/mol
• Exact Mass: 428.17
• IUPAC Name: 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-methoxy-2,2-dimethylbutyl]benzamide
• SMILES: COCCC(C)(C)C(/N=C(/NC#N)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C21H25ClN6O2/c1-21(2,10-12-30-3)19(27-18(29)15-6-8-16(22)9-7-15)28-20(25-14-23)26-17-5-4-11-24-13-17/h4-9,11,13,19H,10,12H2,1-3H3,(H,27,29)(H2,25,26,28)
• InChIKey: ZOWCBWJLSGVGHJ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 111.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.92
LogP ≤ 5	3.39
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-methoxy-2,2-dimethylbutyl]benzamide?

The IUPAC name of 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-methoxy-2,2-dimethylbutyl]benzamide (CID 18770668) is 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-methoxy-2,2-dimethylbutyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-methoxy-2,2-dimethylbutyl]benzamide is COCCC(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-methoxy-2,2-dimethylbutyl]benzamide?

The InChIKey is ZOWCBWJLSGVGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-21(2,10-12-30-3)19(27-18(29)15-6-8-16(22)9-7-15)28-20(25-14-23)26-17-5-4-11-24-13-17/h4-9,11,13,19H,10,12H2,1-3H3,(H,27,29)(H2,25,26,28).

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

4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-methoxy-2,2-dimethylbutyl]benzamide has a molecular weight of 428.92 g/mol, XLogP of 3.39, 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-methoxy-2,2-dimethylbutyl]benzamide is sourced from PubChem (CID 18770668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).