ethyl-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

C25H33N4O2+ — CID 135808211

About ethyl-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

ethyl-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (PubChem CID 135808211) has the molecular formula C25H33N4O2+ and a molecular weight of 421.57 g/mol. Its IUPAC name is ethyl-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

Molecular Properties

• Compound Name: ethyl-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
• PubChem CID: 135808211
• Molecular Formula: C25H33N4O2+
• Molecular Weight: 421.57 g/mol
• Exact Mass: 421.26
• IUPAC Name: ethyl-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
• SMILES: CC[NH+](CC(=O)N[C@@H](C)c1ccc(CC(C)C)cc1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C25H32N4O2/c1-5-29(15-23-27-22-9-7-6-8-21(22)25(31)28-23)16-24(30)26-18(4)20-12-10-19(11-13-20)14-17(2)3/h6-13,17-18H,5,14-16H2,1-4H3,(H,26,30)(H,27,28,31)/p+1/t18-/m0/s1
• InChIKey: RMCQRZUBJGFLKJ-SFHVURJKSA-O
• XLogP: 2.40
• TPSA: 79.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.57
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The IUPAC name of ethyl-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (CID 135808211) is ethyl-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

What is the SMILES notation for ethyl-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The canonical SMILES for ethyl-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is CC[NH+](CC(=O)N[C@@H](C)c1ccc(CC(C)C)cc1)Cc1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of ethyl-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The InChIKey is RMCQRZUBJGFLKJ-SFHVURJKSA-O. The full InChI is InChI=1S/C25H32N4O2/c1-5-29(15-23-27-22-9-7-6-8-21(22)25(31)28-23)16-24(30)26-18(4)20-12-10-19(11-13-20)14-17(2)3/h6-13,17-18H,5,14-16H2,1-4H3,(H,26,30)(H,27,28,31)/p+1/t18-/m0/s1.

What are the key properties of ethyl-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

ethyl-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium has a molecular weight of 421.57 g/mol, XLogP of 2.40, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is sourced from PubChem (CID 135808211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).