N-[4-[(3-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide

C28H34N4O2 — CID 44564437

About N-[4-[(3-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide

N-[4-[(3-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 44564437) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[4-[(3-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[(3-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 44564437
• Molecular Formula: C28H34N4O2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.27
• IUPAC Name: N-[4-[(3-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Cc3cccc(C)c3)ncnc2cc1OCCCN1CCC(C)CC1
• InChI: InChI=1S/C28H34N4O2/c1-4-28(33)31-26-17-23-24(16-22-8-5-7-21(3)15-22)29-19-30-25(23)18-27(26)34-14-6-11-32-12-9-20(2)10-13-32/h4-5,7-8,15,17-20H,1,6,9-14,16H2,2-3H3,(H,31,33)
• InChIKey: HXIMPRFYWNJHQN-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-[4-[(3-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[4-[(3-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide (CID 44564437) is N-[4-[(3-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for N-[4-[(3-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[4-[(3-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Cc3cccc(C)c3)ncnc2cc1OCCCN1CCC(C)CC1.

What is the InChIKey of N-[4-[(3-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide?

The InChIKey is HXIMPRFYWNJHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-4-28(33)31-26-17-23-24(16-22-8-5-7-21(3)15-22)29-19-30-25(23)18-27(26)34-14-6-11-32-12-9-20(2)10-13-32/h4-5,7-8,15,17-20H,1,6,9-14,16H2,2-3H3,(H,31,33).

What are the key properties of N-[4-[(3-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide?

N-[4-[(3-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 458.61 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-methylphenyl)methyl]-7-[3-(4-methylpiperidin-1-yl)propoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 44564437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).