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

C21H20ClN3O4 — CID 4875719

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate
SMILESCn1c(CCC(=O)OCC(=O)NCc2ccccc2Cl)nc(=O)c2ccccc21
InChIInChI=1S/C21H20ClN3O4/c1-25-17-9-5-3-7-15(17)21(28)24-18(25)10-11-20(27)29-13-19(26)23-12-14-6-2-4-8-16(14)22/h2-9H,10-13H2,1H3,(H,23,26)
InChIKeyDJGXPISMAHAWKJ-UHFFFAOYSA-N
MW413.86 g/mol
LogP2.38
Rot. Bonds7

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

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate (PubChem CID 4875719) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate
PubChem CID4875719
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate
SMILESCn1c(CCC(=O)OCC(=O)NCc2ccccc2Cl)nc(=O)c2ccccc21
InChIInChI=1S/C21H20ClN3O4/c1-25-17-9-5-3-7-15(17)21(28)24-18(25)10-11-20(27)29-13-19(26)23-12-14-6-2-4-8-16(14)22/h2-9H,10-13H2,1H3,(H,23,26)
InChIKeyDJGXPISMAHAWKJ-UHFFFAOYSA-N
XLogP2.38
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-((3-(Trifluoromethyl)phenyl)carbamoyl)ethyl 3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoate
CID 135515801
3-{3-[3-(3-Chloro-benzyl)-2-methyl-4-oxo-3,4-dihydro-quinazolin-6-yl]-ureido}-propionic acid ethyl ester
CID 653112
3-[[[[3-[(4-Chlorophenyl)methyl]-2-methyl-4-oxo-6-quinazolinyl]amino]-oxomethyl]amino]propanoic acid ethyl ester
CID 654894
N-[3-[(4-chlorophenyl)methyl]-4-oxo-2-propylquinazolin-6-yl]acetamide
CID 1456603
[2-(4-Chloroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 2490893
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 2490899
3-{3-[3-(4-Chloro-benzyl)-4-oxo-2-propyl-3,4-dihydro-quinazolin-6-yl]-ureido}-propionic acid ethyl ester
CID 3188360
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135443851
[2-(4-tert-butylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135444940
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135500583
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135519925
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135498677

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate (CID 4875719) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate is Cn1c(CCC(=O)OCC(=O)NCc2ccccc2Cl)nc(=O)c2ccccc21.
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate?
The InChIKey is DJGXPISMAHAWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-25-17-9-5-3-7-15(17)21(28)24-18(25)10-11-20(27)29-13-19(26)23-12-14-6-2-4-8-16(14)22/h2-9H,10-13H2,1H3,(H,23,26).
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate has a molecular weight of 413.86 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate is sourced from PubChem (CID 4875719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).