[2-(benzhydrylamino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C26H23N3O4 — CID 135423194

IUPAC[2-(benzhydrylamino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23N3O4/c30-23(29-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19)17-33-24(31)16-15-22-27-21-14-8-7-13-20(21)26(32)28-22/h1-14,25H,15-17H2,(H,29,30)(H,27,28,32)
InChIKeyCOJHGRKGGVLGCT-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.30
Rot. Bonds8

About [2-(benzhydrylamino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[2-(benzhydrylamino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135423194) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135423194
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23N3O4/c30-23(29-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19)17-33-24(31)16-15-22-27-21-14-8-7-13-20(21)26(32)28-22/h1-14,25H,15-17H2,(H,29,30)(H,27,28,32)
InChIKeyCOJHGRKGGVLGCT-UHFFFAOYSA-N
XLogP3.30
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135423194) is [2-(benzhydrylamino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is COJHGRKGGVLGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c30-23(29-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19)17-33-24(31)16-15-22-27-21-14-8-7-13-20(21)26(32)28-22/h1-14,25H,15-17H2,(H,29,30)(H,27,28,32).
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-(benzhydrylamino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 441.49 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135423194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).