1-benzyl-N-[4-[[[2-(dimethylamino)-6-iodoquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide

C30H33IN6O — CID 25026908

About 1-benzyl-N-[4-[[[2-(dimethylamino)-6-iodoquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide

1-benzyl-N-[4-[[[2-(dimethylamino)-6-iodoquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (PubChem CID 25026908) has the molecular formula C30H33IN6O and a molecular weight of 620.54 g/mol. Its IUPAC name is 1-benzyl-N-[4-[[[2-(dimethylamino)-6-iodoquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[4-[[[2-(dimethylamino)-6-iodoquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
• PubChem CID: 25026908
• Molecular Formula: C30H33IN6O
• Molecular Weight: 620.54 g/mol
• Exact Mass: 620.18
• IUPAC Name: 1-benzyl-N-[4-[[[2-(dimethylamino)-6-iodoquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
• SMILES: CN(C)c1nc(NCc2ccc(NC(=O)C3CCN(Cc4ccccc4)CC3)cc2)c2cc(I)ccc2n1
• InChI: InChI=1S/C30H33IN6O/c1-36(2)30-34-27-13-10-24(31)18-26(27)28(35-30)32-19-21-8-11-25(12-9-21)33-29(38)23-14-16-37(17-15-23)20-22-6-4-3-5-7-22/h3-13,18,23H,14-17,19-20H2,1-2H3,(H,33,38)(H,32,34,35)
• InChIKey: JGVVMIZDHYWMPF-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.54
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-[[[2-(dimethylamino)-6-iodoquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-benzyl-N-[4-[[[2-(dimethylamino)-6-iodoquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (CID 25026908) is 1-benzyl-N-[4-[[[2-(dimethylamino)-6-iodoquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-benzyl-N-[4-[[[2-(dimethylamino)-6-iodoquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-benzyl-N-[4-[[[2-(dimethylamino)-6-iodoquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is CN(C)c1nc(NCc2ccc(NC(=O)C3CCN(Cc4ccccc4)CC3)cc2)c2cc(I)ccc2n1.

What is the InChIKey of 1-benzyl-N-[4-[[[2-(dimethylamino)-6-iodoquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?

The InChIKey is JGVVMIZDHYWMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33IN6O/c1-36(2)30-34-27-13-10-24(31)18-26(27)28(35-30)32-19-21-8-11-25(12-9-21)33-29(38)23-14-16-37(17-15-23)20-22-6-4-3-5-7-22/h3-13,18,23H,14-17,19-20H2,1-2H3,(H,33,38)(H,32,34,35).

What are the key properties of 1-benzyl-N-[4-[[[2-(dimethylamino)-6-iodoquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?

1-benzyl-N-[4-[[[2-(dimethylamino)-6-iodoquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 620.54 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[4-[[[2-(dimethylamino)-6-iodoquinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 25026908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).