3-(4-bromophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide

C25H33BrN2O2 — CID 54191020

About 3-(4-bromophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide

3-(4-bromophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 54191020) has the molecular formula C25H33BrN2O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 54191020
• Molecular Formula: C25H33BrN2O2
• Molecular Weight: 473.46 g/mol
• Exact Mass: 472.17
• IUPAC Name: 3-(4-bromophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide
• SMILES: COc1ccc(NC(=O)C=Cc2ccc(Br)cc2)cc1CCCN(C(C)C)C(C)C
• InChI: InChI=1S/C25H33BrN2O2/c1-18(2)28(19(3)4)16-6-7-21-17-23(13-14-24(21)30-5)27-25(29)15-10-20-8-11-22(26)12-9-20/h8-15,17-19H,6-7,16H2,1-5H3,(H,27,29)
• InChIKey: PINCXZLCYFBLPX-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.46
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of 3-(4-bromophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide (CID 54191020) is 3-(4-bromophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for 3-(4-bromophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for 3-(4-bromophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide is COc1ccc(NC(=O)C=Cc2ccc(Br)cc2)cc1CCCN(C(C)C)C(C)C.

What is the InChIKey of 3-(4-bromophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is PINCXZLCYFBLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O2/c1-18(2)28(19(3)4)16-6-7-21-17-23(13-14-24(21)30-5)27-25(29)15-10-20-8-11-22(26)12-9-20/h8-15,17-19H,6-7,16H2,1-5H3,(H,27,29).

What are the key properties of 3-(4-bromophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide?

3-(4-bromophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 473.46 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-N-[3-[3-[di(propan-2-yl)amino]propyl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 54191020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).