[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

C22H26N5O3+ — CID 135808225

About [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (PubChem CID 135808225) has the molecular formula C22H26N5O3+ and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

Molecular Properties

• Compound Name: [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
• PubChem CID: 135808225
• Molecular Formula: C22H26N5O3+
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.20
• IUPAC Name: [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
• SMILES: CC[NH+](CC(=O)NC(=O)Nc1ccc(C)cc1C)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C22H25N5O3/c1-4-27(12-19-23-18-8-6-5-7-16(18)21(29)25-19)13-20(28)26-22(30)24-17-10-9-14(2)11-15(17)3/h5-11H,4,12-13H2,1-3H3,(H,23,25,29)(H2,24,26,28,30)/p+1
• InChIKey: NZXDUEXKIVPACQ-UHFFFAOYSA-O
• XLogP: 1.29
• TPSA: 108.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The IUPAC name of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (CID 135808225) is [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

What is the SMILES notation for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The canonical SMILES for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is CC[NH+](CC(=O)NC(=O)Nc1ccc(C)cc1C)Cc1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The InChIKey is NZXDUEXKIVPACQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N5O3/c1-4-27(12-19-23-18-8-6-5-7-16(18)21(29)25-19)13-20(28)26-22(30)24-17-10-9-14(2)11-15(17)3/h5-11H,4,12-13H2,1-3H3,(H,23,25,29)(H2,24,26,28,30)/p+1.

What are the key properties of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium has a molecular weight of 408.48 g/mol, XLogP of 1.29, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is sourced from PubChem (CID 135808225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).