(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide

C27H33N3O2 — CID 108847739

About (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide

(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide (PubChem CID 108847739) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide
• PubChem CID: 108847739
• Molecular Formula: C27H33N3O2
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.26
• IUPAC Name: (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide
• SMILES: CCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\NC(C)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C27H33N3O2/c1-5-32-26-13-10-18(2)14-25(26)20(4)30-27(31)24(16-28)17-29-19(3)22-12-11-21-8-6-7-9-23(21)15-22/h10-15,17,19-20,29H,5-9H2,1-4H3,(H,30,31)/b24-17-
• InChIKey: KLIPRCITFOUXAM-ULJHMMPZSA-N
• XLogP: 5.21
• TPSA: 74.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
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)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide (CID 108847739) is (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide is CCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\NC(C)c1ccc2c(c1)CCCC2.

What is the InChIKey of (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide?

The InChIKey is KLIPRCITFOUXAM-ULJHMMPZSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-5-32-26-13-10-18(2)14-25(26)20(4)30-27(31)24(16-28)17-29-19(3)22-12-11-21-8-6-7-9-23(21)15-22/h10-15,17,19-20,29H,5-9H2,1-4H3,(H,30,31)/b24-17-.

What are the key properties of (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide?

(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide has a molecular weight of 431.58 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108847739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).