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

C24H26ClN3O2 — CID 108848055

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

(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide (PubChem CID 108848055) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
• PubChem CID: 108848055
• Molecular Formula: C24H26ClN3O2
• Molecular Weight: 423.94 g/mol
• Exact Mass: 423.17
• IUPAC Name: (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
• SMILES: CCC(NC(=O)/C(C#N)=C\Nc1cc(Cl)ccc1OC)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C24H26ClN3O2/c1-3-21(18-9-8-16-6-4-5-7-17(16)12-18)28-24(29)19(14-26)15-27-22-13-20(25)10-11-23(22)30-2/h8-13,15,21,27H,3-7H2,1-2H3,(H,28,29)/b19-15-
• InChIKey: FMNKJGQSNMCFDO-CYVLTUHYSA-N
• XLogP: 5.31
• TPSA: 74.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.94
LogP ≤ 5	5.31
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)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide?

The IUPAC name of (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide (CID 108848055) is (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide.

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

The canonical SMILES for (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide is CCC(NC(=O)/C(C#N)=C\Nc1cc(Cl)ccc1OC)c1ccc2c(c1)CCCC2.

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

The InChIKey is FMNKJGQSNMCFDO-CYVLTUHYSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-3-21(18-9-8-16-6-4-5-7-17(16)12-18)28-24(29)19(14-26)15-27-22-13-20(25)10-11-23(22)30-2/h8-13,15,21,27H,3-7H2,1-2H3,(H,28,29)/b19-15-.

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

(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide has a molecular weight of 423.94 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide is sourced from PubChem (CID 108848055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).