tert-butyl N-[3-[2-(2-methoxyphenyl)ethyl]-4-oxoquinazolin-5-yl]carbamate

C22H25N3O4 — CID 162685776

IUPACtert-butyl N-[3-[2-(2-methoxyphenyl)ethyl]-4-oxoquinazolin-5-yl]carbamate
SMILESCOc1ccccc1CCn1cnc2cccc(NC(=O)OC(C)(C)C)c2c1=O
InChIInChI=1S/C22H25N3O4/c1-22(2,3)29-21(27)24-17-10-7-9-16-19(17)20(26)25(14-23-16)13-12-15-8-5-6-11-18(15)28-4/h5-11,14H,12-13H2,1-4H3,(H,24,27)
InChIKeyHVWDLMSVFJOXDP-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.99
Rot. Bonds5

About tert-butyl N-[3-[2-(2-methoxyphenyl)ethyl]-4-oxoquinazolin-5-yl]carbamate

tert-butyl N-[3-[2-(2-methoxyphenyl)ethyl]-4-oxoquinazolin-5-yl]carbamate (PubChem CID 162685776) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(2-methoxyphenyl)ethyl]-4-oxoquinazolin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(2-methoxyphenyl)ethyl]-4-oxoquinazolin-5-yl]carbamate
PubChem CID162685776
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nametert-butyl N-[3-[2-(2-methoxyphenyl)ethyl]-4-oxoquinazolin-5-yl]carbamate
SMILESCOc1ccccc1CCn1cnc2cccc(NC(=O)OC(C)(C)C)c2c1=O
InChIInChI=1S/C22H25N3O4/c1-22(2,3)29-21(27)24-17-10-7-9-16-19(17)20(26)25(14-23-16)13-12-15-8-5-6-11-18(15)28-4/h5-11,14H,12-13H2,1-4H3,(H,24,27)
InChIKeyHVWDLMSVFJOXDP-UHFFFAOYSA-N
XLogP3.99
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-4-hydroxy-N-[3-[2-(2-methoxyphenyl)ethyl]-4-oxoquinazolin-5-yl]benzamide
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N-[2-(2-methoxyphenyl)ethyl]-4-(4-oxoquinazolin-3-yl)butanamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(2-methoxyphenyl)ethyl]-4-oxoquinazolin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(2-methoxyphenyl)ethyl]-4-oxoquinazolin-5-yl]carbamate (CID 162685776) is tert-butyl N-[3-[2-(2-methoxyphenyl)ethyl]-4-oxoquinazolin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(2-methoxyphenyl)ethyl]-4-oxoquinazolin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(2-methoxyphenyl)ethyl]-4-oxoquinazolin-5-yl]carbamate is COc1ccccc1CCn1cnc2cccc(NC(=O)OC(C)(C)C)c2c1=O.
What is the InChIKey of tert-butyl N-[3-[2-(2-methoxyphenyl)ethyl]-4-oxoquinazolin-5-yl]carbamate?
The InChIKey is HVWDLMSVFJOXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-22(2,3)29-21(27)24-17-10-7-9-16-19(17)20(26)25(14-23-16)13-12-15-8-5-6-11-18(15)28-4/h5-11,14H,12-13H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl N-[3-[2-(2-methoxyphenyl)ethyl]-4-oxoquinazolin-5-yl]carbamate?
tert-butyl N-[3-[2-(2-methoxyphenyl)ethyl]-4-oxoquinazolin-5-yl]carbamate has a molecular weight of 395.46 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(2-methoxyphenyl)ethyl]-4-oxoquinazolin-5-yl]carbamate is sourced from PubChem (CID 162685776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).