[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate

C22H22ClN3O4 — CID 55424345

IUPAC[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
SMILESCC(NC(=O)COC(=O)CCc1nc2ccccc2c(=O)n1C)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O4/c1-14(15-7-9-16(23)10-8-15)24-20(27)13-30-21(28)12-11-19-25-18-6-4-3-5-17(18)22(29)26(19)2/h3-10,14H,11-13H2,1-2H3,(H,24,27)
InChIKeyNOEBOIIZIIHBEQ-UHFFFAOYSA-N
MW427.89 g/mol
LogP2.94
Rot. Bonds7

About [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate (PubChem CID 55424345) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
PubChem CID55424345
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
SMILESCC(NC(=O)COC(=O)CCc1nc2ccccc2c(=O)n1C)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O4/c1-14(15-7-9-16(23)10-8-15)24-20(27)13-30-21(28)12-11-19-25-18-6-4-3-5-17(18)22(29)26(19)2/h3-10,14H,11-13H2,1-2H3,(H,24,27)
InChIKeyNOEBOIIZIIHBEQ-UHFFFAOYSA-N
XLogP2.94
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 46627228
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55476478
[2-(3-methylbutylamino)-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 30933282
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 38178587
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135797631
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 30933396
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 46627435
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2364494
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate
CID 55509058
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 25437008
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 25437012
pyridin-2-ylmethyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 43021661

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
The IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate (CID 55424345) is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate.
What is the SMILES notation for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
The canonical SMILES for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate is CC(NC(=O)COC(=O)CCc1nc2ccccc2c(=O)n1C)c1ccc(Cl)cc1.
What is the InChIKey of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
The InChIKey is NOEBOIIZIIHBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-14(15-7-9-16(23)10-8-15)24-20(27)13-30-21(28)12-11-19-25-18-6-4-3-5-17(18)22(29)26(19)2/h3-10,14H,11-13H2,1-2H3,(H,24,27).
What are the key properties of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate has a molecular weight of 427.89 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate is sourced from PubChem (CID 55424345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).