3-(3,4-dichlorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]prop-2-enamide

C25H32Cl2N2O3 — CID 139919476

About 3-(3,4-dichlorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]prop-2-enamide

3-(3,4-dichlorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]prop-2-enamide (PubChem CID 139919476) has the molecular formula C25H32Cl2N2O3 and a molecular weight of 479.45 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3,4-dichlorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 139919476
• Molecular Formula: C25H32Cl2N2O3
• Molecular Weight: 479.45 g/mol
• Exact Mass: 478.18
• IUPAC Name: 3-(3,4-dichlorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]prop-2-enamide
• SMILES: COc1ccc(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)cc1OCCCN(C(C)C)C(C)C
• InChI: InChI=1S/C25H32Cl2N2O3/c1-17(2)29(18(3)4)13-6-14-32-24-16-20(9-11-23(24)31-5)28-25(30)12-8-19-7-10-21(26)22(27)15-19/h7-12,15-18H,6,13-14H2,1-5H3,(H,28,30)
• InChIKey: HSSLCDYKJKVCDU-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.45
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(3,4-dichlorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]prop-2-enamide (CID 139919476) is 3-(3,4-dichlorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]prop-2-enamide is COc1ccc(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)cc1OCCCN(C(C)C)C(C)C.

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

The InChIKey is HSSLCDYKJKVCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O3/c1-17(2)29(18(3)4)13-6-14-32-24-16-20(9-11-23(24)31-5)28-25(30)12-8-19-7-10-21(26)22(27)15-19/h7-12,15-18H,6,13-14H2,1-5H3,(H,28,30).

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

3-(3,4-dichlorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 479.45 g/mol, XLogP of 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dichlorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 139919476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).