ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(1-methyl-2,4-dioxoquinazolin-3-yl)ethoxy]phenyl]butanoate

C26H31N3O7 — CID 56975709

IUPACethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(1-methyl-2,4-dioxoquinazolin-3-yl)ethoxy]phenyl]butanoate
SMILESCCOC(=O)C(OCC)(C(N)=O)C(C)c1ccc(OCCn2c(=O)c3ccccc3n(C)c2=O)cc1
InChIInChI=1S/C26H31N3O7/c1-5-34-24(32)26(23(27)31,36-6-2)17(3)18-11-13-19(14-12-18)35-16-15-29-22(30)20-9-7-8-10-21(20)28(4)25(29)33/h7-14,17H,5-6,15-16H2,1-4H3,(H2,27,31)
InChIKeyHYVBOGBJMBHLJM-UHFFFAOYSA-N
MW497.55 g/mol
LogP1.71
Rot. Bonds11

About ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(1-methyl-2,4-dioxoquinazolin-3-yl)ethoxy]phenyl]butanoate

ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(1-methyl-2,4-dioxoquinazolin-3-yl)ethoxy]phenyl]butanoate (PubChem CID 56975709) has the molecular formula C26H31N3O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(1-methyl-2,4-dioxoquinazolin-3-yl)ethoxy]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(1-methyl-2,4-dioxoquinazolin-3-yl)ethoxy]phenyl]butanoate
PubChem CID56975709
Molecular FormulaC26H31N3O7
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Nameethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(1-methyl-2,4-dioxoquinazolin-3-yl)ethoxy]phenyl]butanoate
SMILESCCOC(=O)C(OCC)(C(N)=O)C(C)c1ccc(OCCn2c(=O)c3ccccc3n(C)c2=O)cc1
InChIInChI=1S/C26H31N3O7/c1-5-34-24(32)26(23(27)31,36-6-2)17(3)18-11-13-19(14-12-18)35-16-15-29-22(30)20-9-7-8-10-21(20)28(4)25(29)33/h7-14,17H,5-6,15-16H2,1-4H3,(H2,27,31)
InChIKeyHYVBOGBJMBHLJM-UHFFFAOYSA-N
XLogP1.71
TPSA131.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(1-methyl-2,4-dioxoquinazolin-3-yl)ethoxy]phenyl]butanoate with MolForge

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Related Compounds

ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]butanoate
CID 57285161
2-(1-methyl-2,4-dioxoquinazolin-3-yl)ethyl 2-[(4-methylbenzoyl)amino]acetate
CID 71746096
3-(2-aminoethyl)-1-methylquinazoline-2,4-dione;hydrochloride
CID 75485502
1-methyl-3-[2-(methylamino)ethyl]quinazoline-2,4-dione
CID 117262294
1-methyl-3-(2-oxopropyl)quinazoline-2,4-dione
CID 117262066
ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
CID 92990419
ethyl 2-ethyl-2-hydroxy-3-(4-propoxyphenyl)butanoate
CID 79303862
ethyl 2-[3-(2-aminoethyl)-2,4-dioxoquinazolin-1-yl]acetate
CID 139690708
ethyl 7-methyl-4,6-dioxopyrimido[1,2-c]quinazoline-3-carboxylate
CID 13060569
4-[2-(1-benzhydryl-7-chloro-2,4-dioxoquinazolin-3-yl)ethoxy]benzoic acid
CID 45273568
2-ethoxy-2-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid
CID 70208431
3-(cyclopropylmethyl)-1-methylquinazoline-2,4-dione
CID 90714195

Frequently Asked Questions

What is the IUPAC name of ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(1-methyl-2,4-dioxoquinazolin-3-yl)ethoxy]phenyl]butanoate?
The IUPAC name of ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(1-methyl-2,4-dioxoquinazolin-3-yl)ethoxy]phenyl]butanoate (CID 56975709) is ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(1-methyl-2,4-dioxoquinazolin-3-yl)ethoxy]phenyl]butanoate.
What is the SMILES notation for ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(1-methyl-2,4-dioxoquinazolin-3-yl)ethoxy]phenyl]butanoate?
The canonical SMILES for ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(1-methyl-2,4-dioxoquinazolin-3-yl)ethoxy]phenyl]butanoate is CCOC(=O)C(OCC)(C(N)=O)C(C)c1ccc(OCCn2c(=O)c3ccccc3n(C)c2=O)cc1.
What is the InChIKey of ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(1-methyl-2,4-dioxoquinazolin-3-yl)ethoxy]phenyl]butanoate?
The InChIKey is HYVBOGBJMBHLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O7/c1-5-34-24(32)26(23(27)31,36-6-2)17(3)18-11-13-19(14-12-18)35-16-15-29-22(30)20-9-7-8-10-21(20)28(4)25(29)33/h7-14,17H,5-6,15-16H2,1-4H3,(H2,27,31).
What are the key properties of ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(1-methyl-2,4-dioxoquinazolin-3-yl)ethoxy]phenyl]butanoate?
ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(1-methyl-2,4-dioxoquinazolin-3-yl)ethoxy]phenyl]butanoate has a molecular weight of 497.55 g/mol, XLogP of 1.71, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(1-methyl-2,4-dioxoquinazolin-3-yl)ethoxy]phenyl]butanoate is sourced from PubChem (CID 56975709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).