[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

C24H31N4O3+ — CID 135809389

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (PubChem CID 135809389) has the molecular formula C24H31N4O3+ and a molecular weight of 423.54 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

Molecular Properties

• Compound Name: [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
• PubChem CID: 135809389
• Molecular Formula: C24H31N4O3+
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.24
• IUPAC Name: [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
• SMILES: CC[C@H](C)c1ccc(NC(=O)C[NH+](CCOC)Cc2nc3ccccc3c(=O)[nH]2)cc1
• InChI: InChI=1S/C24H30N4O3/c1-4-17(2)18-9-11-19(12-10-18)25-23(29)16-28(13-14-31-3)15-22-26-21-8-6-5-7-20(21)24(30)27-22/h5-12,17H,4,13-16H2,1-3H3,(H,25,29)(H,26,27,30)/p+1/t17-/m0/s1
• InChIKey: LGSUFDOTUIPSBZ-KRWDZBQOSA-O
• XLogP: 2.11
• TPSA: 88.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (CID 135809389) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is CC[C@H](C)c1ccc(NC(=O)C[NH+](CCOC)Cc2nc3ccccc3c(=O)[nH]2)cc1.

What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The InChIKey is LGSUFDOTUIPSBZ-KRWDZBQOSA-O. The full InChI is InChI=1S/C24H30N4O3/c1-4-17(2)18-9-11-19(12-10-18)25-23(29)16-28(13-14-31-3)15-22-26-21-8-6-5-7-20(21)24(30)27-22/h5-12,17H,4,13-16H2,1-3H3,(H,25,29)(H,26,27,30)/p+1/t17-/m0/s1.

What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium has a molecular weight of 423.54 g/mol, XLogP of 2.11, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is sourced from PubChem (CID 135809389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).