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

C21H20ClN3O4 — CID 135831616

IUPAC[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O4/c22-15-7-5-14(6-8-15)11-12-23-19(26)13-29-20(27)10-9-18-24-17-4-2-1-3-16(17)21(28)25-18/h1-8H,9-13H2,(H,23,26)(H,24,25,28)
InChIKeyONJUQIDVKYZITP-UHFFFAOYSA-N
MW413.86 g/mol
LogP2.41
Rot. Bonds8

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

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135831616) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135831616
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3O4/c22-15-7-5-14(6-8-15)11-12-23-19(26)13-29-20(27)10-9-18-24-17-4-2-1-3-16(17)21(28)25-18/h1-8H,9-13H2,(H,23,26)(H,24,25,28)
InChIKeyONJUQIDVKYZITP-UHFFFAOYSA-N
XLogP2.41
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135445852
3-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenylethyl)propanamide
CID 135636453
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831892
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135562074
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135797631
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135452342
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831902
(2-anilino-2-oxoethyl) 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782994
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009331
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831890
[2-(3-bromoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135510202
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
CID 135782918

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135831616) is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)NCCc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is ONJUQIDVKYZITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c22-15-7-5-14(6-8-15)11-12-23-19(26)13-29-20(27)10-9-18-24-17-4-2-1-3-16(17)21(28)25-18/h1-8H,9-13H2,(H,23,26)(H,24,25,28).
What are the key properties of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 413.86 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135831616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).