2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-3H-quinazolin-4-one

C28H23N3O — CID 168551652

IUPAC2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-3H-quinazolin-4-one
SMILESCc1cccc(N(c2ccc(-c3nc4ccccc4c(=O)[nH]3)cc2)c2cccc(C)c2)c1
InChIInChI=1S/C28H23N3O/c1-19-7-5-9-23(17-19)31(24-10-6-8-20(2)18-24)22-15-13-21(14-16-22)27-29-26-12-4-3-11-25(26)28(32)30-27/h3-18H,1-2H3,(H,29,30,32)
InChIKeyNYYCWOWFRXIONI-UHFFFAOYSA-N
MW417.51 g/mol
LogP6.68
Rot. Bonds4

About 2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-3H-quinazolin-4-one

2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-3H-quinazolin-4-one (PubChem CID 168551652) has the molecular formula C28H23N3O and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-3H-quinazolin-4-one
PubChem CID168551652
Molecular FormulaC28H23N3O
Molecular Weight417.51 g/mol
Exact Mass417.18
IUPAC Name2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-3H-quinazolin-4-one
SMILESCc1cccc(N(c2ccc(-c3nc4ccccc4c(=O)[nH]3)cc2)c2cccc(C)c2)c1
InChIInChI=1S/C28H23N3O/c1-19-7-5-9-23(17-19)31(24-10-6-8-20(2)18-24)22-15-13-21(14-16-22)27-29-26-12-4-3-11-25(26)28(32)30-27/h3-18H,1-2H3,(H,29,30,32)
InChIKeyNYYCWOWFRXIONI-UHFFFAOYSA-N
XLogP6.68
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-methylphenoxy)phenyl]-3H-quinazolin-4-one
CID 168552737
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214
3-methyl-N-[4-(4-methylphenyl)phenyl]-N-phenylaniline
CID 21349180
2-(4-tert-butylphenyl)-3H-quinazolin-4-one
CID 135443955
4-[N-methyl-4-(4-oxo-3H-quinazolin-2-yl)anilino]benzonitrile
CID 168552766
2-(4-bromophenyl)-3H-quinazolin-4-one
CID 135421564
methanethiol;3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 144536774
methane;3-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 158674972
2-[4-(3,5-dichlorophenyl)phenyl]-3H-quinazolin-4-one
CID 168551464
1-N-[4-[4-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 158590649
2-[4-[1-(dimethylamino)ethyl]phenyl]-3H-quinazolin-4-one
CID 168550887

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-3H-quinazolin-4-one (CID 168551652) is 2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-3H-quinazolin-4-one is Cc1cccc(N(c2ccc(-c3nc4ccccc4c(=O)[nH]3)cc2)c2cccc(C)c2)c1.
What is the InChIKey of 2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-3H-quinazolin-4-one?
The InChIKey is NYYCWOWFRXIONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O/c1-19-7-5-9-23(17-19)31(24-10-6-8-20(2)18-24)22-15-13-21(14-16-22)27-29-26-12-4-3-11-25(26)28(32)30-27/h3-18H,1-2H3,(H,29,30,32).
What are the key properties of 2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-3H-quinazolin-4-one?
2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-3H-quinazolin-4-one has a molecular weight of 417.51 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 168551652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).