3-bromo-N-[(E)-(10-methylanthracen-9-yl)methylideneamino]benzamide

C23H17BrN2O — CID 126005055

IUPAC3-bromo-N-[(E)-(10-methylanthracen-9-yl)methylideneamino]benzamide
SMILESCc1c2ccccc2c(/C=N/NC(=O)c2cccc(Br)c2)c2ccccc12
InChIInChI=1S/C23H17BrN2O/c1-15-18-9-2-4-11-20(18)22(21-12-5-3-10-19(15)21)14-25-26-23(27)16-7-6-8-17(24)13-16/h2-14H,1H3,(H,26,27)/b25-14+
InChIKeyJEKFEONXHYMHCR-AFUMVMLFSA-N
MW417.31 g/mol
LogP5.83
Rot. Bonds3

About 3-bromo-N-[(E)-(10-methylanthracen-9-yl)methylideneamino]benzamide

3-bromo-N-[(E)-(10-methylanthracen-9-yl)methylideneamino]benzamide (PubChem CID 126005055) has the molecular formula C23H17BrN2O and a molecular weight of 417.31 g/mol. Its IUPAC name is 3-bromo-N-[(E)-(10-methylanthracen-9-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-(10-methylanthracen-9-yl)methylideneamino]benzamide
PubChem CID126005055
Molecular FormulaC23H17BrN2O
Molecular Weight417.31 g/mol
Exact Mass416.05
IUPAC Name3-bromo-N-[(E)-(10-methylanthracen-9-yl)methylideneamino]benzamide
SMILESCc1c2ccccc2c(/C=N/NC(=O)c2cccc(Br)c2)c2ccccc12
InChIInChI=1S/C23H17BrN2O/c1-15-18-9-2-4-11-20(18)22(21-12-5-3-10-19(15)21)14-25-26-23(27)16-7-6-8-17(24)13-16/h2-14H,1H3,(H,26,27)/b25-14+
InChIKeyJEKFEONXHYMHCR-AFUMVMLFSA-N
XLogP5.83
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.31
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(2,6-dichlorophenyl)methylideneamino]benzamide
CID 1103001
3-bromo-N-[(2-iodophenyl)methylideneamino]benzamide
CID 3586825
N-[(Z)-anthracen-9-ylmethylideneamino]-3-hydroxybenzamide
CID 6016653
3-bromo-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 681118
3-bromo-N-[(4-phenylphenyl)methylideneamino]benzamide
CID 2828054
3-bromo-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5334858
3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6870510
3-bromo-N-[(2-bromo-5-hydroxyphenyl)methylideneamino]benzamide
CID 71951581
3-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]benzamide
CID 1245790
3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide
CID 135466019
3-bromo-N-[(Z)-1H-pyrrol-2-ylmethylideneamino]benzamide
CID 135403168
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 913575

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-(10-methylanthracen-9-yl)methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(E)-(10-methylanthracen-9-yl)methylideneamino]benzamide (CID 126005055) is 3-bromo-N-[(E)-(10-methylanthracen-9-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(E)-(10-methylanthracen-9-yl)methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(E)-(10-methylanthracen-9-yl)methylideneamino]benzamide is Cc1c2ccccc2c(/C=N/NC(=O)c2cccc(Br)c2)c2ccccc12.
What is the InChIKey of 3-bromo-N-[(E)-(10-methylanthracen-9-yl)methylideneamino]benzamide?
The InChIKey is JEKFEONXHYMHCR-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H17BrN2O/c1-15-18-9-2-4-11-20(18)22(21-12-5-3-10-19(15)21)14-25-26-23(27)16-7-6-8-17(24)13-16/h2-14H,1H3,(H,26,27)/b25-14+.
What are the key properties of 3-bromo-N-[(E)-(10-methylanthracen-9-yl)methylideneamino]benzamide?
3-bromo-N-[(E)-(10-methylanthracen-9-yl)methylideneamino]benzamide has a molecular weight of 417.31 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-(10-methylanthracen-9-yl)methylideneamino]benzamide is sourced from PubChem (CID 126005055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).