[2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate

C29H29N3O5 — CID 2451728

IUPAC[2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESCCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)Cn3cnc4ccccc4c3=O)cc2)cc1
InChIInChI=1S/C29H29N3O5/c1-4-29(2,3)20-9-13-22(14-10-20)37-23-15-11-21(12-16-23)31-26(33)18-36-27(34)17-32-19-30-25-8-6-5-7-24(25)28(32)35/h5-16,19H,4,17-18H2,1-3H3,(H,31,33)
InChIKeyWSDCIAQZIFUTPP-UHFFFAOYSA-N
MW499.57 g/mol
LogP5.06
Rot. Bonds9

About [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate

[2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate (PubChem CID 2451728) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Name[2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
PubChem CID2451728
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name[2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
SMILESCCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)Cn3cnc4ccccc4c3=O)cc2)cc1
InChIInChI=1S/C29H29N3O5/c1-4-29(2,3)20-9-13-22(14-10-20)37-23-15-11-21(12-16-23)31-26(33)18-36-27(34)17-32-19-30-25-8-6-5-7-24(25)28(32)35/h5-16,19H,4,17-18H2,1-3H3,(H,31,33)
InChIKeyWSDCIAQZIFUTPP-UHFFFAOYSA-N
XLogP5.06
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995448
[2-(2-ethylanilino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995489
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 2482812
N-[4-(3-methylphenoxy)phenyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 7758722
N-[4-(4-cyanophenoxy)phenyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 48872680
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 46792839
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 29458541
[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
2-methyl-N-[4-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]phenyl]propanamide
CID 42119047
N-(4-tert-butylphenyl)-4-(4-oxoquinazolin-3-yl)butanamide
CID 34756761
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 18279717

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The IUPAC name of [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate (CID 2451728) is [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate is CCC(C)(C)c1ccc(Oc2ccc(NC(=O)COC(=O)Cn3cnc4ccccc4c3=O)cc2)cc1.
What is the InChIKey of [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate?
The InChIKey is WSDCIAQZIFUTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-4-29(2,3)20-9-13-22(14-10-20)37-23-15-11-21(12-16-23)31-26(33)18-36-27(34)17-32-19-30-25-8-6-5-7-24(25)28(32)35/h5-16,19H,4,17-18H2,1-3H3,(H,31,33).
What are the key properties of [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate?
[2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate has a molecular weight of 499.57 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(2-methylbutan-2-yl)phenoxy]anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 2451728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).