(Z)-3-(N-(4-aminophenyl)anilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide

C₂₉H₃₀N₄O — CID 108848212

About (Z)-3-(N-(4-aminophenyl)anilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide

(Z)-3-(N-(4-aminophenyl)anilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide (PubChem CID 108848212) has the molecular formula C₂₉H₃₀N₄O and a molecular weight of 450.59 g/mol. Its IUPAC name is (Z)-3-(N-(4-aminophenyl)anilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(N-(4-aminophenyl)anilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
• PubChem CID: 108848212
• Molecular Formula: C₂₉H₃₀N₄O
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.24
• IUPAC Name: (Z)-3-(N-(4-aminophenyl)anilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
• SMILES: CCC(NC(=O)/C(C#N)=C\N(c1ccccc1)c1ccc(N)cc1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C29H30N4O/c1-2-28(23-13-12-21-8-6-7-9-22(21)18-23)32-29(34)24(19-30)20-33(26-10-4-3-5-11-26)27-16-14-25(31)15-17-27/h3-5,10-18,20,28H,2,6-9,31H2,1H3,(H,32,34)/b24-20-
• InChIKey: KXIKTKCPDOWRBF-GFMRDNFCSA-N
• XLogP: 5.96
• TPSA: 82.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(N-(4-aminophenyl)anilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide?

The IUPAC name of (Z)-3-(N-(4-aminophenyl)anilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide (CID 108848212) is (Z)-3-(N-(4-aminophenyl)anilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-(N-(4-aminophenyl)anilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide?

The canonical SMILES for (Z)-3-(N-(4-aminophenyl)anilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide is CCC(NC(=O)/C(C#N)=C\N(c1ccccc1)c1ccc(N)cc1)c1ccc2c(c1)CCCC2.

What is the InChIKey of (Z)-3-(N-(4-aminophenyl)anilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide?

The InChIKey is KXIKTKCPDOWRBF-GFMRDNFCSA-N. The full InChI is InChI=1S/C29H30N4O/c1-2-28(23-13-12-21-8-6-7-9-22(21)18-23)32-29(34)24(19-30)20-33(26-10-4-3-5-11-26)27-16-14-25(31)15-17-27/h3-5,10-18,20,28H,2,6-9,31H2,1H3,(H,32,34)/b24-20-.

What are the key properties of (Z)-3-(N-(4-aminophenyl)anilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide?

(Z)-3-(N-(4-aminophenyl)anilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide has a molecular weight of 450.59 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(N-(4-aminophenyl)anilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide is sourced from PubChem (CID 108848212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 108848212 — identifiers, structure, computed properties (public domain)

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