N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-(2,3-dimethylphenyl)butanediamide

C19H19BrN4O4 — CID 4202685

IUPACN'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-(2,3-dimethylphenyl)butanediamide
SMILESCc1cccc(NC(=O)CCC(=O)NN=Cc2ccc(Br)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C19H19BrN4O4/c1-12-4-3-5-16(13(12)2)22-18(25)8-9-19(26)23-21-11-14-6-7-15(20)17(10-14)24(27)28/h3-7,10-11H,8-9H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyCFVCYAXBDBSYCA-UHFFFAOYSA-N
MW447.29 g/mol
LogP3.84
Rot. Bonds7

About N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-(2,3-dimethylphenyl)butanediamide

N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-(2,3-dimethylphenyl)butanediamide (PubChem CID 4202685) has the molecular formula C19H19BrN4O4 and a molecular weight of 447.29 g/mol. Its IUPAC name is N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-(2,3-dimethylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-(2,3-dimethylphenyl)butanediamide
PubChem CID4202685
Molecular FormulaC19H19BrN4O4
Molecular Weight447.29 g/mol
Exact Mass446.06
IUPAC NameN'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-(2,3-dimethylphenyl)butanediamide
SMILESCc1cccc(NC(=O)CCC(=O)NN=Cc2ccc(Br)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C19H19BrN4O4/c1-12-4-3-5-16(13(12)2)22-18(25)8-9-19(26)23-21-11-14-6-7-15(20)17(10-14)24(27)28/h3-7,10-11H,8-9H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyCFVCYAXBDBSYCA-UHFFFAOYSA-N
XLogP3.84
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide
CID 4211406
N-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide
CID 4679765
N-(2,5-dimethylphenyl)-N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]butanediamide
CID 5005941
N'-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 135716444
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide
CID 126221857
N-(3-chloro-4-methylphenyl)-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
CID 3891908
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3896969
N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3975181
methyl 2-[3-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3501865
N-(2,3-dichlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]propanediamide
CID 3977265
methyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 4243097
N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126271725

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-(2,3-dimethylphenyl)butanediamide?
The IUPAC name of N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-(2,3-dimethylphenyl)butanediamide (CID 4202685) is N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-(2,3-dimethylphenyl)butanediamide.
What is the SMILES notation for N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-(2,3-dimethylphenyl)butanediamide?
The canonical SMILES for N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-(2,3-dimethylphenyl)butanediamide is Cc1cccc(NC(=O)CCC(=O)NN=Cc2ccc(Br)c([N+](=O)[O-])c2)c1C.
What is the InChIKey of N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-(2,3-dimethylphenyl)butanediamide?
The InChIKey is CFVCYAXBDBSYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O4/c1-12-4-3-5-16(13(12)2)22-18(25)8-9-19(26)23-21-11-14-6-7-15(20)17(10-14)24(27)28/h3-7,10-11H,8-9H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-(2,3-dimethylphenyl)butanediamide?
N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-(2,3-dimethylphenyl)butanediamide has a molecular weight of 447.29 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-(2,3-dimethylphenyl)butanediamide is sourced from PubChem (CID 4202685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).