[2-(4-tert-butylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C23H25N3O4 — CID 135444940

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C23H25N3O4/c1-23(2,3)15-8-10-16(11-9-15)24-20(27)14-30-21(28)13-12-19-25-18-7-5-4-6-17(18)22(29)26-19/h4-11H,12-14H2,1-3H3,(H,24,27)(H,25,26,29)
InChIKeySZPWAJWYWDXZFV-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.34
Rot. Bonds6

About [2-(4-tert-butylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[2-(4-tert-butylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135444940) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135444940
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C23H25N3O4/c1-23(2,3)15-8-10-16(11-9-15)24-20(27)14-30-21(28)13-12-19-25-18-7-5-4-6-17(18)22(29)26-19/h4-11H,12-14H2,1-3H3,(H,24,27)(H,25,26,29)
InChIKeySZPWAJWYWDXZFV-UHFFFAOYSA-N
XLogP3.34
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-((3-(Trifluoromethyl)phenyl)carbamoyl)ethyl 3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoate
CID 135515801
Ethyl 3-(4-methylphenyl)-4-oxo-3,4-dihydro-2-quinazolinecarboxylate
CID 827715
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 3-(1-methyl-4-oxoquinazolin-2-yl)propanoate
CID 4875719
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135401268
[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135418821
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135443851
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135447035
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135449839
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135495360
[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-(4-tert-butylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135444940) is [2-(4-tert-butylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is CC(C)(C)c1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is SZPWAJWYWDXZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-23(2,3)15-8-10-16(11-9-15)24-20(27)14-30-21(28)13-12-19-25-18-7-5-4-6-17(18)22(29)26-19/h4-11H,12-14H2,1-3H3,(H,24,27)(H,25,26,29).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-(4-tert-butylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 407.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135444940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).