[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate

C23H24BrN3O4 — CID 55517103

IUPAC[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
SMILESCCc1ccc(C(C)NC(=O)COC(=O)CCn2cnc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C23H24BrN3O4/c1-3-16-4-6-17(7-5-16)15(2)26-21(28)13-31-22(29)10-11-27-14-25-20-9-8-18(24)12-19(20)23(27)30/h4-9,12,14-15H,3,10-11,13H2,1-2H3,(H,26,28)
InChIKeyXYPUCKIRIOTXKE-UHFFFAOYSA-N
MW486.37 g/mol
LogP3.53
Rot. Bonds8

About [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate

[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate (PubChem CID 55517103) has the molecular formula C23H24BrN3O4 and a molecular weight of 486.37 g/mol. Its IUPAC name is [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate.

Molecular Properties

Compound Name[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
PubChem CID55517103
Molecular FormulaC23H24BrN3O4
Molecular Weight486.37 g/mol
Exact Mass485.10
IUPAC Name[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
SMILESCCc1ccc(C(C)NC(=O)COC(=O)CCn2cnc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C23H24BrN3O4/c1-3-16-4-6-17(7-5-16)15(2)26-21(28)13-31-22(29)10-11-27-14-25-20-9-8-18(24)12-19(20)23(27)30/h4-9,12,14-15H,3,10-11,13H2,1-2H3,(H,26,28)
InChIKeyXYPUCKIRIOTXKE-UHFFFAOYSA-N
XLogP3.53
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-bromo-4-oxoquinazolin-3-yl)-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 55379236
N-[(2S)-1-aminopropan-2-yl]-3-(6-bromo-4-oxoquinazolin-3-yl)propanamide
CID 120506243
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
CID 55517542
2-(4-propoxyphenoxy)ethyl 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
CID 55516743
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(1-thiophen-2-ylethyl)propanamide
CID 24621684
3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(1-phenylethylamino)phenyl]propanamide
CID 55987816
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 9272330
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
CID 55516585
3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]propanamide
CID 30292391
5-(6-bromo-4-oxoquinazolin-3-yl)pentanehydrazide
CID 63578850
3-(6-bromo-4-oxoquinazolin-3-yl)-N-(3-methyl-1-phenylbutyl)propanamide
CID 24684081
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 25437008

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
The IUPAC name of [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate (CID 55517103) is [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate.
What is the SMILES notation for [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
The canonical SMILES for [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate is CCc1ccc(C(C)NC(=O)COC(=O)CCn2cnc3ccc(Br)cc3c2=O)cc1.
What is the InChIKey of [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
The InChIKey is XYPUCKIRIOTXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O4/c1-3-16-4-6-17(7-5-16)15(2)26-21(28)13-31-22(29)10-11-27-14-25-20-9-8-18(24)12-19(20)23(27)30/h4-9,12,14-15H,3,10-11,13H2,1-2H3,(H,26,28).
What are the key properties of [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate has a molecular weight of 486.37 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate is sourced from PubChem (CID 55517103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).