3-[2-phenylethyl-[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

C30H32N2O2 — CID 42700625

About 3-[2-phenylethyl-[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

3-[2-phenylethyl-[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide (PubChem CID 42700625) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-[2-phenylethyl-[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide.

Molecular Properties

• Compound Name: 3-[2-phenylethyl-[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• PubChem CID: 42700625
• Molecular Formula: C30H32N2O2
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.25
• IUPAC Name: 3-[2-phenylethyl-[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
• SMILES: O=C(CCN(CCc1ccccc1)C(=O)/C=C/c1ccccc1)NC1CCCc2ccccc21
• InChI: InChI=1S/C30H32N2O2/c33-29(31-28-17-9-15-26-14-7-8-16-27(26)28)21-23-32(22-20-25-12-5-2-6-13-25)30(34)19-18-24-10-3-1-4-11-24/h1-8,10-14,16,18-19,28H,9,15,17,20-23H2,(H,31,33)/b19-18+
• InChIKey: AAQMLYBDWLCOHX-VHEBQXMUSA-N
• XLogP: 5.36
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-phenylethyl-[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?

The IUPAC name of 3-[2-phenylethyl-[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide (CID 42700625) is 3-[2-phenylethyl-[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide.

What is the SMILES notation for 3-[2-phenylethyl-[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?

The canonical SMILES for 3-[2-phenylethyl-[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide is O=C(CCN(CCc1ccccc1)C(=O)/C=C/c1ccccc1)NC1CCCc2ccccc21.

What is the InChIKey of 3-[2-phenylethyl-[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?

The InChIKey is AAQMLYBDWLCOHX-VHEBQXMUSA-N. The full InChI is InChI=1S/C30H32N2O2/c33-29(31-28-17-9-15-26-14-7-8-16-27(26)28)21-23-32(22-20-25-12-5-2-6-13-25)30(34)19-18-24-10-3-1-4-11-24/h1-8,10-14,16,18-19,28H,9,15,17,20-23H2,(H,31,33)/b19-18+.

What are the key properties of 3-[2-phenylethyl-[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?

3-[2-phenylethyl-[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide has a molecular weight of 452.60 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-phenylethyl-[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide is sourced from PubChem (CID 42700625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).