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

C25H37N3O — CID 108848275

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

(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide (PubChem CID 108848275) has the molecular formula C25H37N3O and a molecular weight of 395.59 g/mol. Its IUPAC name is (Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
• PubChem CID: 108848275
• Molecular Formula: C25H37N3O
• Molecular Weight: 395.59 g/mol
• Exact Mass: 395.29
• IUPAC Name: (Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
• SMILES: CCC(NC(=O)/C(C#N)=C\N(CC(C)C)CC(C)C)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C25H37N3O/c1-6-24(22-12-11-20-9-7-8-10-21(20)13-22)27-25(29)23(14-26)17-28(15-18(2)3)16-19(4)5/h11-13,17-19,24H,6-10,15-16H2,1-5H3,(H,27,29)/b23-17-
• InChIKey: OEEKROIGXSLASQ-QJOMJCCJSA-N
• XLogP: 5.15
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.59
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
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-[bis(2-methylpropyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide?

The IUPAC name of (Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide (CID 108848275) is (Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide.

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

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

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

The InChIKey is OEEKROIGXSLASQ-QJOMJCCJSA-N. The full InChI is InChI=1S/C25H37N3O/c1-6-24(22-12-11-20-9-7-8-10-21(20)13-22)27-25(29)23(14-26)17-28(15-18(2)3)16-19(4)5/h11-13,17-19,24H,6-10,15-16H2,1-5H3,(H,27,29)/b23-17-.

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

(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide has a molecular weight of 395.59 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide is sourced from PubChem (CID 108848275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).