2-(2-chloroanilino)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide

C18H22ClN3O — CID 25367751

About 2-(2-chloroanilino)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide

2-(2-chloroanilino)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide (PubChem CID 25367751) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 2-(2-chloroanilino)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide.

Molecular Properties

• Compound Name: 2-(2-chloroanilino)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide
• PubChem CID: 25367751
• Molecular Formula: C18H22ClN3O
• Molecular Weight: 331.85 g/mol
• Exact Mass: 331.15
• IUPAC Name: 2-(2-chloroanilino)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide
• SMILES: C=C(C)[C@@H]1CC=C(C)/C(=N\NC(=O)CNc2ccccc2Cl)C1
• InChI: InChI=1S/C18H22ClN3O/c1-12(2)14-9-8-13(3)17(10-14)21-22-18(23)11-20-16-7-5-4-6-15(16)19/h4-8,14,20H,1,9-11H2,2-3H3,(H,22,23)/b21-17-/t14-/m1/s1
• InChIKey: ORMUAURZMNPOBC-GICLCMKGSA-N
• XLogP: 4.16
• TPSA: 53.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.85
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide?

The IUPAC name of 2-(2-chloroanilino)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide (CID 25367751) is 2-(2-chloroanilino)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide.

What is the SMILES notation for 2-(2-chloroanilino)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide?

The canonical SMILES for 2-(2-chloroanilino)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide is C=C(C)[C@@H]1CC=C(C)/C(=N\NC(=O)CNc2ccccc2Cl)C1.

What is the InChIKey of 2-(2-chloroanilino)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide?

The InChIKey is ORMUAURZMNPOBC-GICLCMKGSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-12(2)14-9-8-13(3)17(10-14)21-22-18(23)11-20-16-7-5-4-6-15(16)19/h4-8,14,20H,1,9-11H2,2-3H3,(H,22,23)/b21-17-/t14-/m1/s1.

What are the key properties of 2-(2-chloroanilino)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide?

2-(2-chloroanilino)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide has a molecular weight of 331.85 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloroanilino)-N-[(Z)-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]acetamide is sourced from PubChem (CID 25367751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).