N-[1-(4-methylphenyl)ethylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide

C28H23N3O2 — CID 4021962

IUPACN-[1-(4-methylphenyl)ethylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
SMILESCC(=NNC(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1)c1ccc(C)cc1
InChIInChI=1S/C28H23N3O2/c1-18-9-13-21(14-10-18)19(2)29-30-27(32)23-15-11-20(12-16-23)17-31-25-8-4-6-22-5-3-7-24(26(22)25)28(31)33/h3-16H,17H2,1-2H3,(H,30,32)
InChIKeyQGWGWEJSJAUOFX-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.46
Rot. Bonds5

About N-[1-(4-methylphenyl)ethylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide

N-[1-(4-methylphenyl)ethylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide (PubChem CID 4021962) has the molecular formula C28H23N3O2 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)ethylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)ethylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
PubChem CID4021962
Molecular FormulaC28H23N3O2
Molecular Weight433.51 g/mol
Exact Mass433.18
IUPAC NameN-[1-(4-methylphenyl)ethylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
SMILESCC(=NNC(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1)c1ccc(C)cc1
InChIInChI=1S/C28H23N3O2/c1-18-9-13-21(14-10-18)19(2)29-30-27(32)23-15-11-20(12-16-23)17-31-25-8-4-6-22-5-3-7-24(26(22)25)28(31)33/h3-16H,17H2,1-2H3,(H,30,32)
InChIKeyQGWGWEJSJAUOFX-UHFFFAOYSA-N
XLogP5.46
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(4-methylphenyl)ethylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 124546527
4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]benzamide
CID 6066360
N-[(E)-(2,6-difluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 6903945
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-2-(2-oxobenzo[cd]indol-1-yl)acetamide
CID 124546529
N-[(2-fluorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 4575869
N-[(3,4-dichlorophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 4539085
N-[(4-cyanophenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 3655735
4-[(2-oxobenzo[cd]indol-1-yl)methyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
CID 3952663
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-1-(4-methylphenyl)ethylideneamino]benzamide
CID 92662299
N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 6903993
1-[(4-iodophenyl)methyl]benzo[cd]indol-2-one
CID 65491106
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide
CID 4286600

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)ethylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The IUPAC name of N-[1-(4-methylphenyl)ethylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide (CID 4021962) is N-[1-(4-methylphenyl)ethylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[1-(4-methylphenyl)ethylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The canonical SMILES for N-[1-(4-methylphenyl)ethylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide is CC(=NNC(=O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1)c1ccc(C)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)ethylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
The InChIKey is QGWGWEJSJAUOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2/c1-18-9-13-21(14-10-18)19(2)29-30-27(32)23-15-11-20(12-16-23)17-31-25-8-4-6-22-5-3-7-24(26(22)25)28(31)33/h3-16H,17H2,1-2H3,(H,30,32).
What are the key properties of N-[1-(4-methylphenyl)ethylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide?
N-[1-(4-methylphenyl)ethylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide has a molecular weight of 433.51 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)ethylideneamino]-4-[(2-oxobenzo[cd]indol-1-yl)methyl]benzamide is sourced from PubChem (CID 4021962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).