N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]benzamide

C29H30ClN5O3 — CID 73217734

About N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]benzamide

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]benzamide (PubChem CID 73217734) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]benzamide
• PubChem CID: 73217734
• Molecular Formula: C29H30ClN5O3
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.20
• IUPAC Name: N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]benzamide
• SMILES: O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(CN2C(=O)N=C3C=CC=CC3C2=O)cc1
• InChI: InChI=1S/C29H30ClN5O3/c30-23-5-3-6-24(19-23)34-17-15-33(16-18-34)14-4-13-31-27(36)22-11-9-21(10-12-22)20-35-28(37)25-7-1-2-8-26(25)32-29(35)38/h1-3,5-12,19,25H,4,13-18,20H2,(H,31,36)
• InChIKey: OXMOSKZSCVQKBA-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 85.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]benzamide?

The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]benzamide (CID 73217734) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]benzamide.

What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]benzamide?

The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]benzamide is O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc(CN2C(=O)N=C3C=CC=CC3C2=O)cc1.

What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]benzamide?

The InChIKey is OXMOSKZSCVQKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O3/c30-23-5-3-6-24(19-23)34-17-15-33(16-18-34)14-4-13-31-27(36)22-11-9-21(10-12-22)20-35-28(37)25-7-1-2-8-26(25)32-29(35)38/h1-3,5-12,19,25H,4,13-18,20H2,(H,31,36).

What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]benzamide?

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]benzamide has a molecular weight of 532.04 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-[(2,4-dioxo-4aH-quinazolin-3-yl)methyl]benzamide is sourced from PubChem (CID 73217734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).