2-benzyl-3-iodo-N-methyl-N-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]propanamide

C24H30IN5O — CID 143396610

About 2-benzyl-3-iodo-N-methyl-N-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]propanamide

2-benzyl-3-iodo-N-methyl-N-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]propanamide (PubChem CID 143396610) has the molecular formula C24H30IN5O and a molecular weight of 531.44 g/mol. Its IUPAC name is 2-benzyl-3-iodo-N-methyl-N-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-benzyl-3-iodo-N-methyl-N-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]propanamide
• PubChem CID: 143396610
• Molecular Formula: C24H30IN5O
• Molecular Weight: 531.44 g/mol
• Exact Mass: 531.15
• IUPAC Name: 2-benzyl-3-iodo-N-methyl-N-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]propanamide
• SMILES: CNCCCNc1nc(CN(C)C(=O)C(CI)Cc2ccccc2)nc2ccccc12
• InChI: InChI=1S/C24H30IN5O/c1-26-13-8-14-27-23-20-11-6-7-12-21(20)28-22(29-23)17-30(2)24(31)19(16-25)15-18-9-4-3-5-10-18/h3-7,9-12,19,26H,8,13-17H2,1-2H3,(H,27,28,29)
• InChIKey: NDAGMJWRKUJRHR-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-iodo-N-methyl-N-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]propanamide?

The IUPAC name of 2-benzyl-3-iodo-N-methyl-N-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]propanamide (CID 143396610) is 2-benzyl-3-iodo-N-methyl-N-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]propanamide.

What is the SMILES notation for 2-benzyl-3-iodo-N-methyl-N-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]propanamide?

The canonical SMILES for 2-benzyl-3-iodo-N-methyl-N-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]propanamide is CNCCCNc1nc(CN(C)C(=O)C(CI)Cc2ccccc2)nc2ccccc12.

What is the InChIKey of 2-benzyl-3-iodo-N-methyl-N-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]propanamide?

The InChIKey is NDAGMJWRKUJRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30IN5O/c1-26-13-8-14-27-23-20-11-6-7-12-21(20)28-22(29-23)17-30(2)24(31)19(16-25)15-18-9-4-3-5-10-18/h3-7,9-12,19,26H,8,13-17H2,1-2H3,(H,27,28,29).

What are the key properties of 2-benzyl-3-iodo-N-methyl-N-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]propanamide?

2-benzyl-3-iodo-N-methyl-N-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]propanamide has a molecular weight of 531.44 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-3-iodo-N-methyl-N-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]propanamide is sourced from PubChem (CID 143396610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).