4-[2-[(2-hydroxy-2-phenylethyl)amino]butyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

C29H32N4O3 — CID 137103549

About 4-[2-[(2-hydroxy-2-phenylethyl)amino]butyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

4-[2-[(2-hydroxy-2-phenylethyl)amino]butyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (PubChem CID 137103549) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 4-[2-[(2-hydroxy-2-phenylethyl)amino]butyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[(2-hydroxy-2-phenylethyl)amino]butyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
• PubChem CID: 137103549
• Molecular Formula: C29H32N4O3
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.25
• IUPAC Name: 4-[2-[(2-hydroxy-2-phenylethyl)amino]butyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
• SMILES: CCC(Cc1ccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1)NCC(O)c1ccccc1
• InChI: InChI=1S/C29H32N4O3/c1-3-23(30-18-26(34)21-9-5-4-6-10-21)17-20-13-15-22(16-14-20)29(36)33(2)19-27-31-25-12-8-7-11-24(25)28(35)32-27/h4-16,23,26,30,34H,3,17-19H2,1-2H3,(H,31,32,35)
• InChIKey: MZMYGNXJKDRCAR-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-hydroxy-2-phenylethyl)amino]butyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?

The IUPAC name of 4-[2-[(2-hydroxy-2-phenylethyl)amino]butyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (CID 137103549) is 4-[2-[(2-hydroxy-2-phenylethyl)amino]butyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.

What is the SMILES notation for 4-[2-[(2-hydroxy-2-phenylethyl)amino]butyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?

The canonical SMILES for 4-[2-[(2-hydroxy-2-phenylethyl)amino]butyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is CCC(Cc1ccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1)NCC(O)c1ccccc1.

What is the InChIKey of 4-[2-[(2-hydroxy-2-phenylethyl)amino]butyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?

The InChIKey is MZMYGNXJKDRCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-3-23(30-18-26(34)21-9-5-4-6-10-21)17-20-13-15-22(16-14-20)29(36)33(2)19-27-31-25-12-8-7-11-24(25)28(35)32-27/h4-16,23,26,30,34H,3,17-19H2,1-2H3,(H,31,32,35).

What are the key properties of 4-[2-[(2-hydroxy-2-phenylethyl)amino]butyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?

4-[2-[(2-hydroxy-2-phenylethyl)amino]butyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide has a molecular weight of 484.60 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2-hydroxy-2-phenylethyl)amino]butyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is sourced from PubChem (CID 137103549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).