3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one

C21H26N2O3 — CID 54778992

IUPAC3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCCC(C)N1C(=O)c2ccccc2NC1c1cccc(OCCOC)c1
InChIInChI=1S/C21H26N2O3/c1-4-15(2)23-20(22-19-11-6-5-10-18(19)21(23)24)16-8-7-9-17(14-16)26-13-12-25-3/h5-11,14-15,20,22H,4,12-13H2,1-3H3
InChIKeyWMEDVMDLRXJQJP-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.08
Rot. Bonds7

About 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one

3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 54778992) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID54778992
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESCCC(C)N1C(=O)c2ccccc2NC1c1cccc(OCCOC)c1
InChIInChI=1S/C21H26N2O3/c1-4-15(2)23-20(22-19-11-6-5-10-18(19)21(23)24)16-8-7-9-17(14-16)26-13-12-25-3/h5-11,14-15,20,22H,4,12-13H2,1-3H3
InChIKeyWMEDVMDLRXJQJP-UHFFFAOYSA-N
XLogP4.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butan-2-yl-2-(3-propoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779071
3-ethyl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54777988
(2S)-3-[(2S)-butan-2-yl]-2-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007947
(2R)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008174
(2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008176
(2S)-3-[(2S)-butan-2-yl]-2-(3,4-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008031
3-butan-2-yl-2-(4-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779004
(2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008099
3-(2-methoxyethyl)-2-[3-(2-methylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54779195
2-[3-(2-ethoxyethoxy)phenyl]-3-(3-methoxypropyl)-1,2-dihydroquinazolin-4-one
CID 54778625
2-[4-[(2R)-3-[(2S)-butan-2-yl]-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetic acid
CID 9008372
3-butan-2-yl-2-(3-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779036

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one (CID 54778992) is 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one is CCC(C)N1C(=O)c2ccccc2NC1c1cccc(OCCOC)c1.
What is the InChIKey of 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is WMEDVMDLRXJQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-15(2)23-20(22-19-11-6-5-10-18(19)21(23)24)16-8-7-9-17(14-16)26-13-12-25-3/h5-11,14-15,20,22H,4,12-13H2,1-3H3.
What are the key properties of 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 354.45 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 54778992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).