6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one

C35H33N3O2 — CID 20752058

IUPAC6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one
SMILESCCC(C)(C)c1ccc(Oc2cc(Nc3ccc(C)cc3C)c3c4c(nc(C)nc24)-c2ccccc2C3=O)cc1
InChIInChI=1S/C35H33N3O2/c1-7-35(5,6)23-13-15-24(16-14-23)40-29-19-28(38-27-17-12-20(2)18-21(27)3)30-31-32(36-22(4)37-33(29)31)25-10-8-9-11-26(25)34(30)39/h8-19,38H,7H2,1-6H3
InChIKeyUDHGWMFNLIDDCA-UHFFFAOYSA-N
MW527.67 g/mol
LogP8.99
Rot. Bonds6

About 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one

6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one (PubChem CID 20752058) has the molecular formula C35H33N3O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one.

Molecular Properties

Compound Name6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one
PubChem CID20752058
Molecular FormulaC35H33N3O2
Molecular Weight527.67 g/mol
Exact Mass527.26
IUPAC Name6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one
SMILESCCC(C)(C)c1ccc(Oc2cc(Nc3ccc(C)cc3C)c3c4c(nc(C)nc24)-c2ccccc2C3=O)cc1
InChIInChI=1S/C35H33N3O2/c1-7-35(5,6)23-13-15-24(16-14-23)40-29-19-28(38-27-17-12-20(2)18-21(27)3)30-31-32(36-22(4)37-33(29)31)25-10-8-9-11-26(25)34(30)39/h8-19,38H,7H2,1-6H3
InChIKeyUDHGWMFNLIDDCA-UHFFFAOYSA-N
XLogP8.99
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one?
The IUPAC name of 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one (CID 20752058) is 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one.
What is the SMILES notation for 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one?
The canonical SMILES for 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one is CCC(C)(C)c1ccc(Oc2cc(Nc3ccc(C)cc3C)c3c4c(nc(C)nc24)-c2ccccc2C3=O)cc1.
What is the InChIKey of 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one?
The InChIKey is UDHGWMFNLIDDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O2/c1-7-35(5,6)23-13-15-24(16-14-23)40-29-19-28(38-27-17-12-20(2)18-21(27)3)30-31-32(36-22(4)37-33(29)31)25-10-8-9-11-26(25)34(30)39/h8-19,38H,7H2,1-6H3.
What are the key properties of 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one?
6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one has a molecular weight of 527.67 g/mol, XLogP of 8.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one is sourced from PubChem (CID 20752058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).