(E)-3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one

C30H35N3O2 — CID 68744370

About (E)-3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one

(E)-3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one (PubChem CID 68744370) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is (E)-3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one
• PubChem CID: 68744370
• Molecular Formula: C30H35N3O2
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.27
• IUPAC Name: (E)-3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(N3CCN(C)CC3)c(-c3ccccc3)c2)c(CN(C)C)c1
• InChI: InChI=1S/C30H35N3O2/c1-31(2)22-26-20-27(35-4)13-10-23(26)12-15-30(34)25-11-14-29(33-18-16-32(3)17-19-33)28(21-25)24-8-6-5-7-9-24/h5-15,20-21H,16-19,22H2,1-4H3/b15-12+
• InChIKey: WIMRNDNHIJRWMB-NTCAYCPXSA-N
• XLogP: 5.07
• TPSA: 36.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one (CID 68744370) is (E)-3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(N3CCN(C)CC3)c(-c3ccccc3)c2)c(CN(C)C)c1.

What is the InChIKey of (E)-3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one?

The InChIKey is WIMRNDNHIJRWMB-NTCAYCPXSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-31(2)22-26-20-27(35-4)13-10-23(26)12-15-30(34)25-11-14-29(33-18-16-32(3)17-19-33)28(21-25)24-8-6-5-7-9-24/h5-15,20-21H,16-19,22H2,1-4H3/b15-12+.

What are the key properties of (E)-3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one?

(E)-3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one has a molecular weight of 469.63 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[(dimethylamino)methyl]-4-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]prop-2-en-1-one is sourced from PubChem (CID 68744370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).