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

C19H21ClN6O2 — CID 18770686

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

4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide (PubChem CID 18770686) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide
• PubChem CID: 18770686
• Molecular Formula: C19H21ClN6O2
• Molecular Weight: 400.87 g/mol
• Exact Mass: 400.14
• IUPAC Name: 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide
• SMILES: CC(C)(CO)C(/N=C(/NC#N)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C19H21ClN6O2/c1-19(2,11-27)17(25-16(28)13-5-7-14(20)8-6-13)26-18(23-12-21)24-15-4-3-9-22-10-15/h3-10,17,27H,11H2,1-2H3,(H,25,28)(H2,23,24,26)
• InChIKey: QVDNLVSRCQUNIO-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 122.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.87
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
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]-3-hydroxy-2,2-dimethylpropyl]benzamide?

The IUPAC name of 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide (CID 18770686) is 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide is CC(C)(CO)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]-3-hydroxy-2,2-dimethylpropyl]benzamide?

The InChIKey is QVDNLVSRCQUNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-19(2,11-27)17(25-16(28)13-5-7-14(20)8-6-13)26-18(23-12-21)24-15-4-3-9-22-10-15/h3-10,17,27H,11H2,1-2H3,(H,25,28)(H2,23,24,26).

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

4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide has a molecular weight of 400.87 g/mol, XLogP of 2.35, 6 rotatable bonds, 4 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]-3-hydroxy-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 18770686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).