N-[(Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-(2,4-dichlorophenoxy)butanamide

C19H24Cl2N2O2 — CID 98293049

About N-[(Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-(2,4-dichlorophenoxy)butanamide

N-[(Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-(2,4-dichlorophenoxy)butanamide (PubChem CID 98293049) has the molecular formula C19H24Cl2N2O2 and a molecular weight of 383.32 g/mol. Its IUPAC name is N-[(Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-(2,4-dichlorophenoxy)butanamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-(2,4-dichlorophenoxy)butanamide
• PubChem CID: 98293049
• Molecular Formula: C19H24Cl2N2O2
• Molecular Weight: 383.32 g/mol
• Exact Mass: 382.12
• IUPAC Name: N-[(Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-(2,4-dichlorophenoxy)butanamide
• SMILES: C/C(=N/NC(=O)CCCOc1ccc(Cl)cc1Cl)[C@@H]1C[C@@H]2CC[C@@H]1C2
• InChI: InChI=1S/C19H24Cl2N2O2/c1-12(16-10-13-4-5-14(16)9-13)22-23-19(24)3-2-8-25-18-7-6-15(20)11-17(18)21/h6-7,11,13-14,16H,2-5,8-10H2,1H3,(H,23,24)/b22-12-/t13-,14-,16+/m1/s1
• InChIKey: OABVOERAKHNDFR-YXYSCGMMSA-N
• XLogP: 5.08
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.32
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-(2,4-dichlorophenoxy)butanamide?

The IUPAC name of N-[(Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-(2,4-dichlorophenoxy)butanamide (CID 98293049) is N-[(Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-(2,4-dichlorophenoxy)butanamide.

What is the SMILES notation for N-[(Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-(2,4-dichlorophenoxy)butanamide?

The canonical SMILES for N-[(Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-(2,4-dichlorophenoxy)butanamide is C/C(=N/NC(=O)CCCOc1ccc(Cl)cc1Cl)[C@@H]1C[C@@H]2CC[C@@H]1C2.

What is the InChIKey of N-[(Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-(2,4-dichlorophenoxy)butanamide?

The InChIKey is OABVOERAKHNDFR-YXYSCGMMSA-N. The full InChI is InChI=1S/C19H24Cl2N2O2/c1-12(16-10-13-4-5-14(16)9-13)22-23-19(24)3-2-8-25-18-7-6-15(20)11-17(18)21/h6-7,11,13-14,16H,2-5,8-10H2,1H3,(H,23,24)/b22-12-/t13-,14-,16+/m1/s1.

What are the key properties of N-[(Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-(2,4-dichlorophenoxy)butanamide?

N-[(Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-(2,4-dichlorophenoxy)butanamide has a molecular weight of 383.32 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethylideneamino]-4-(2,4-dichlorophenoxy)butanamide is sourced from PubChem (CID 98293049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).