N'-(anthracen-9-ylmethylideneamino)-N-(2-bromophenyl)butanediamide

C25H20BrN3O2 — CID 609050

IUPACN'-(anthracen-9-ylmethylideneamino)-N-(2-bromophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccccc1Br)NN=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H20BrN3O2/c26-22-11-5-6-12-23(22)28-24(30)13-14-25(31)29-27-16-21-19-9-3-1-7-17(19)15-18-8-2-4-10-20(18)21/h1-12,15-16H,13-14H2,(H,28,30)(H,29,31)
InChIKeyXSYRTMJISFAMQY-UHFFFAOYSA-N
MW474.36 g/mol
LogP5.62
Rot. Bonds6

About N'-(anthracen-9-ylmethylideneamino)-N-(2-bromophenyl)butanediamide

N'-(anthracen-9-ylmethylideneamino)-N-(2-bromophenyl)butanediamide (PubChem CID 609050) has the molecular formula C25H20BrN3O2 and a molecular weight of 474.36 g/mol. Its IUPAC name is N'-(anthracen-9-ylmethylideneamino)-N-(2-bromophenyl)butanediamide.

Molecular Properties

Compound NameN'-(anthracen-9-ylmethylideneamino)-N-(2-bromophenyl)butanediamide
PubChem CID609050
Molecular FormulaC25H20BrN3O2
Molecular Weight474.36 g/mol
Exact Mass473.07
IUPAC NameN'-(anthracen-9-ylmethylideneamino)-N-(2-bromophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1ccccc1Br)NN=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H20BrN3O2/c26-22-11-5-6-12-23(22)28-24(30)13-14-25(31)29-27-16-21-19-9-3-1-7-17(19)15-18-8-2-4-10-20(18)21/h1-12,15-16H,13-14H2,(H,28,30)(H,29,31)
InChIKeyXSYRTMJISFAMQY-UHFFFAOYSA-N
XLogP5.62
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.36
LogP ≤ 55.62
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(anthracen-9-ylmethylideneamino)-N'-(2-bromophenyl)-2-methylpropanediamide
CID 5224979
N'-(anthracen-9-ylmethylideneamino)-N-(3-bromophenyl)pentanediamide
CID 4997402
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
N-(2-bromophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]butanediamide
CID 171980633
N-(2-bromophenyl)-N'-[(Z)-(4-methoxyphenyl)methylideneamino]butanediamide
CID 6018291
N-(2-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
CID 135684747
N-(2-bromophenyl)butanamide
CID 732405
N-(anthracen-9-ylmethylideneamino)-2-(2,6-dibromo-4-methoxyphenoxy)acetamide
CID 4540848
N'-[(2-hydroxyphenyl)methylideneamino]-N-naphthalen-1-ylbutanediamide
CID 5144173
N'-[(4-methylphenyl)methylideneamino]-N-naphthalen-1-ylbutanediamide
CID 5078091
N-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]decanamide
CID 4142604
N-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-bromobenzoyl)amino]benzamide
CID 126002059

Frequently Asked Questions

What is the IUPAC name of N'-(anthracen-9-ylmethylideneamino)-N-(2-bromophenyl)butanediamide?
The IUPAC name of N'-(anthracen-9-ylmethylideneamino)-N-(2-bromophenyl)butanediamide (CID 609050) is N'-(anthracen-9-ylmethylideneamino)-N-(2-bromophenyl)butanediamide.
What is the SMILES notation for N'-(anthracen-9-ylmethylideneamino)-N-(2-bromophenyl)butanediamide?
The canonical SMILES for N'-(anthracen-9-ylmethylideneamino)-N-(2-bromophenyl)butanediamide is O=C(CCC(=O)Nc1ccccc1Br)NN=Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of N'-(anthracen-9-ylmethylideneamino)-N-(2-bromophenyl)butanediamide?
The InChIKey is XSYRTMJISFAMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O2/c26-22-11-5-6-12-23(22)28-24(30)13-14-25(31)29-27-16-21-19-9-3-1-7-17(19)15-18-8-2-4-10-20(18)21/h1-12,15-16H,13-14H2,(H,28,30)(H,29,31).
What are the key properties of N'-(anthracen-9-ylmethylideneamino)-N-(2-bromophenyl)butanediamide?
N'-(anthracen-9-ylmethylideneamino)-N-(2-bromophenyl)butanediamide has a molecular weight of 474.36 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(anthracen-9-ylmethylideneamino)-N-(2-bromophenyl)butanediamide is sourced from PubChem (CID 609050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).