2-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]ethyl acetate

C21H21N3O4 — CID 135667806

IUPAC2-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc2c(c1)CN1C(=N2)NC(=O)C1Cc1ccccc1
InChIInChI=1S/C21H21N3O4/c1-14(25)27-9-10-28-17-7-8-18-16(12-17)13-24-19(20(26)23-21(24)22-18)11-15-5-3-2-4-6-15/h2-8,12,19H,9-11,13H2,1H3,(H,22,23,26)
InChIKeyIHMJDGNPFZDRKU-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.17
Rot. Bonds6

About 2-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]ethyl acetate

2-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]ethyl acetate (PubChem CID 135667806) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]ethyl acetate.

Molecular Properties

Compound Name2-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]ethyl acetate
PubChem CID135667806
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc2c(c1)CN1C(=N2)NC(=O)C1Cc1ccccc1
InChIInChI=1S/C21H21N3O4/c1-14(25)27-9-10-28-17-7-8-18-16(12-17)13-24-19(20(26)23-21(24)22-18)11-15-5-3-2-4-6-15/h2-8,12,19H,9-11,13H2,1H3,(H,22,23,26)
InChIKeyIHMJDGNPFZDRKU-UHFFFAOYSA-N
XLogP2.17
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]ethyl acetate?
The IUPAC name of 2-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]ethyl acetate (CID 135667806) is 2-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]ethyl acetate.
What is the SMILES notation for 2-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]ethyl acetate?
The canonical SMILES for 2-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]ethyl acetate is CC(=O)OCCOc1ccc2c(c1)CN1C(=N2)NC(=O)C1Cc1ccccc1.
What is the InChIKey of 2-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]ethyl acetate?
The InChIKey is IHMJDGNPFZDRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14(25)27-9-10-28-17-7-8-18-16(12-17)13-24-19(20(26)23-21(24)22-18)11-15-5-3-2-4-6-15/h2-8,12,19H,9-11,13H2,1H3,(H,22,23,26).
What are the key properties of 2-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]ethyl acetate?
2-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]ethyl acetate has a molecular weight of 379.42 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-2-oxo-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-7-yl)oxy]ethyl acetate is sourced from PubChem (CID 135667806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).