(2R)-3-benzyl-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-1,2-dihydroquinazolin-4-one

C26H29N3O2 — CID 9006804

IUPAC(2R)-3-benzyl-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-1,2-dihydroquinazolin-4-one
SMILESCCN(CCO)c1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)c(C)c1
InChIInChI=1S/C26H29N3O2/c1-3-28(15-16-30)21-13-14-22(19(2)17-21)25-27-24-12-8-7-11-23(24)26(31)29(25)18-20-9-5-4-6-10-20/h4-14,17,25,27,30H,3,15-16,18H2,1-2H3/t25-/m1/s1
InChIKeyCADRFCVSCNJDCS-RUZDIDTESA-N
MW415.54 g/mol
LogP4.58
Rot. Bonds7

About (2R)-3-benzyl-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-1,2-dihydroquinazolin-4-one

(2R)-3-benzyl-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 9006804) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (2R)-3-benzyl-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-3-benzyl-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-1,2-dihydroquinazolin-4-one
PubChem CID9006804
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name(2R)-3-benzyl-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-1,2-dihydroquinazolin-4-one
SMILESCCN(CCO)c1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)c(C)c1
InChIInChI=1S/C26H29N3O2/c1-3-28(15-16-30)21-13-14-22(19(2)17-21)25-27-24-12-8-7-11-23(24)26(31)29(25)18-20-9-5-4-6-10-20/h4-14,17,25,27,30H,3,15-16,18H2,1-2H3/t25-/m1/s1
InChIKeyCADRFCVSCNJDCS-RUZDIDTESA-N
XLogP4.58
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-2-(2-chloroquinolin-3-yl)-1,2-dihydroquinazolin-4-one
CID 5134297
3-benzyl-2-(3-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779605
(2R)-2-(2-methylphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 40709314
3-benzyl-2-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 563542
3-benzyl-2-(2-propan-2-yloxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779556
(2R)-3-benzyl-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006820
3-benzyl-2-(4-phenylphenyl)-1,2-dihydroquinazolin-4-one
CID 58895109
4-[(2R)-3-benzyl-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
CID 9006783
(2S)-3-[(2S)-butan-2-yl]-2-[4-(diethylamino)-2-hydroxyphenyl]-1,2-dihydroquinazolin-4-one
CID 9008021
(2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011827
3-ethyl-2-(2-fluoro-4-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 138057442
4-[(2R)-3-benzyl-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate
CID 9006782

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzyl-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-3-benzyl-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-1,2-dihydroquinazolin-4-one (CID 9006804) is (2R)-3-benzyl-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-3-benzyl-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-3-benzyl-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-1,2-dihydroquinazolin-4-one is CCN(CCO)c1ccc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccccc2)c(C)c1.
What is the InChIKey of (2R)-3-benzyl-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is CADRFCVSCNJDCS-RUZDIDTESA-N. The full InChI is InChI=1S/C26H29N3O2/c1-3-28(15-16-30)21-13-14-22(19(2)17-21)25-27-24-12-8-7-11-23(24)26(31)29(25)18-20-9-5-4-6-10-20/h4-14,17,25,27,30H,3,15-16,18H2,1-2H3/t25-/m1/s1.
What are the key properties of (2R)-3-benzyl-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-1,2-dihydroquinazolin-4-one?
(2R)-3-benzyl-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 415.54 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzyl-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9006804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).