3-[2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]ethyl]-1,3-benzoxazol-2-one

C21H22N4O4 — CID 135893273

About 3-[2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]ethyl]-1,3-benzoxazol-2-one

3-[2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]ethyl]-1,3-benzoxazol-2-one (PubChem CID 135893273) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]ethyl]-1,3-benzoxazol-2-one
• PubChem CID: 135893273
• Molecular Formula: C21H22N4O4
• Molecular Weight: 394.43 g/mol
• Exact Mass: 394.16
• IUPAC Name: 3-[2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]ethyl]-1,3-benzoxazol-2-one
• SMILES: COCCN(CCn1c(=O)oc2ccccc21)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H22N4O4/c1-28-13-12-24(10-11-25-17-8-4-5-9-18(17)29-21(25)27)14-19-22-16-7-3-2-6-15(16)20(26)23-19/h2-9H,10-14H2,1H3,(H,22,23,26)
• InChIKey: QLYDJSNQNFJUEC-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 93.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.43
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]ethyl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]ethyl]-1,3-benzoxazol-2-one (CID 135893273) is 3-[2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]ethyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]ethyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]ethyl]-1,3-benzoxazol-2-one is COCCN(CCn1c(=O)oc2ccccc21)Cc1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of 3-[2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]ethyl]-1,3-benzoxazol-2-one?

The InChIKey is QLYDJSNQNFJUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-28-13-12-24(10-11-25-17-8-4-5-9-18(17)29-21(25)27)14-19-22-16-7-3-2-6-15(16)20(26)23-19/h2-9H,10-14H2,1H3,(H,22,23,26).

What are the key properties of 3-[2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]ethyl]-1,3-benzoxazol-2-one?

3-[2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 394.43 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 135893273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).