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

C23H24BrN3O — CID 108848256

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

(Z)-3-(3-bromoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide (PubChem CID 108848256) has the molecular formula C23H24BrN3O and a molecular weight of 438.37 g/mol. Its IUPAC name is (Z)-3-(3-bromoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(3-bromoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
• PubChem CID: 108848256
• Molecular Formula: C23H24BrN3O
• Molecular Weight: 438.37 g/mol
• Exact Mass: 437.11
• IUPAC Name: (Z)-3-(3-bromoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
• SMILES: CCC(NC(=O)/C(C#N)=C\Nc1cccc(Br)c1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C23H24BrN3O/c1-2-22(18-11-10-16-6-3-4-7-17(16)12-18)27-23(28)19(14-25)15-26-21-9-5-8-20(24)13-21/h5,8-13,15,22,26H,2-4,6-7H2,1H3,(H,27,28)/b19-15-
• InChIKey: IKDPFPRQTYDMIV-CYVLTUHYSA-N
• XLogP: 5.41
• TPSA: 64.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.37
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of (Z)-3-(3-bromoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide (CID 108848256) is (Z)-3-(3-bromoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide.

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

The canonical SMILES for (Z)-3-(3-bromoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide is CCC(NC(=O)/C(C#N)=C\Nc1cccc(Br)c1)c1ccc2c(c1)CCCC2.

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

The InChIKey is IKDPFPRQTYDMIV-CYVLTUHYSA-N. The full InChI is InChI=1S/C23H24BrN3O/c1-2-22(18-11-10-16-6-3-4-7-17(16)12-18)27-23(28)19(14-25)15-26-21-9-5-8-20(24)13-21/h5,8-13,15,22,26H,2-4,6-7H2,1H3,(H,27,28)/b19-15-.

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

(Z)-3-(3-bromoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide has a molecular weight of 438.37 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(3-bromoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide is sourced from PubChem (CID 108848256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).