4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide

C17H15Cl3N6O — CID 54582951

About 4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide

4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide (PubChem CID 54582951) has the molecular formula C17H15Cl3N6O and a molecular weight of 425.71 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
• PubChem CID: 54582951
• Molecular Formula: C17H15Cl3N6O
• Molecular Weight: 425.71 g/mol
• Exact Mass: 424.04
• IUPAC Name: 4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
• SMILES: CC(Cl)(Cl)[C@@H](/N=C(\NC#N)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C17H15Cl3N6O/c1-17(19,20)15(25-14(27)11-4-6-12(18)7-5-11)26-16(23-10-21)24-13-3-2-8-22-9-13/h2-9,15H,1H3,(H,25,27)(H2,23,24,26)/t15-/m1/s1
• InChIKey: VWXQCJYCNKGDEL-OAHLLOKOSA-N
• XLogP: 3.52
• TPSA: 102.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.71
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide?

The IUPAC name of 4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide (CID 54582951) is 4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide.

What is the SMILES notation for 4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide?

The canonical SMILES for 4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide is CC(Cl)(Cl)[C@@H](/N=C(\NC#N)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide?

The InChIKey is VWXQCJYCNKGDEL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15Cl3N6O/c1-17(19,20)15(25-14(27)11-4-6-12(18)7-5-11)26-16(23-10-21)24-13-3-2-8-22-9-13/h2-9,15H,1H3,(H,25,27)(H2,23,24,26)/t15-/m1/s1.

What are the key properties of 4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide?

4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide has a molecular weight of 425.71 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide is sourced from PubChem (CID 54582951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).