(Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide

C₂₀H₂₃N₃O₂ — CID 108817058

About (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide

(Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide (PubChem CID 108817058) has the molecular formula C₂₀H₂₃N₃O₂ and a molecular weight of 337.42 g/mol. Its IUPAC name is (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
• PubChem CID: 108817058
• Molecular Formula: C₂₀H₂₃N₃O₂
• Molecular Weight: 337.42 g/mol
• Exact Mass: 337.18
• IUPAC Name: (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
• SMILES: N#C/C(=C/NC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(O)c1
• InChI: InChI=1S/C20H23N3O2/c21-11-16(19(25)23-17-2-1-3-18(24)7-17)12-22-20-8-13-4-14(9-20)6-15(5-13)10-20/h1-3,7,12-15,22,24H,4-6,8-10H2,(H,23,25)/b16-12-
• InChIKey: QJCQYADYAYVUOA-VBKFSLOCSA-N
• XLogP: 3.30
• TPSA: 85.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.42
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide?

The IUPAC name of (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide (CID 108817058) is (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide?

The canonical SMILES for (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide is N#C/C(=C/NC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(O)c1.

What is the InChIKey of (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide?

The InChIKey is QJCQYADYAYVUOA-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H23N3O2/c21-11-16(19(25)23-17-2-1-3-18(24)7-17)12-22-20-8-13-4-14(9-20)6-15(5-13)10-20/h1-3,7,12-15,22,24H,4-6,8-10H2,(H,23,25)/b16-12-.

What are the key properties of (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide?

(Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide has a molecular weight of 337.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(1-adamantylamino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 108817058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 108817058 — identifiers, structure, computed properties (public domain)

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