N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide

C20H21BrClN3O3 — CID 3284699

IUPACN'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide
SMILESCCCOc1ccc(Br)cc1C=NNC(=O)CCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C20H21BrClN3O3/c1-2-11-28-18-8-7-15(21)12-14(18)13-23-25-20(27)10-9-19(26)24-17-6-4-3-5-16(17)22/h3-8,12-13H,2,9-11H2,1H3,(H,24,26)(H,25,27)
InChIKeyRSQVUOAHDLYRLN-UHFFFAOYSA-N
MW466.76 g/mol
LogP4.76
Rot. Bonds9

About N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide

N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide (PubChem CID 3284699) has the molecular formula C20H21BrClN3O3 and a molecular weight of 466.76 g/mol. Its IUPAC name is N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide.

Molecular Properties

Compound NameN'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide
PubChem CID3284699
Molecular FormulaC20H21BrClN3O3
Molecular Weight466.76 g/mol
Exact Mass465.05
IUPAC NameN'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide
SMILESCCCOc1ccc(Br)cc1C=NNC(=O)CCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C20H21BrClN3O3/c1-2-11-28-18-8-7-15(21)12-14(18)13-23-25-20(27)10-9-19(26)24-17-6-4-3-5-16(17)22/h3-8,12-13H,2,9-11H2,1H3,(H,24,26)(H,25,27)
InChIKeyRSQVUOAHDLYRLN-UHFFFAOYSA-N
XLogP4.76
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.76
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3341360
N,N'-bis[(Z)-(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 6021856
N,N'-bis[(5-bromo-2-propoxyphenyl)methylideneamino]heptanediamide
CID 4149823
N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 4591503
N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
CID 5133389
N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 4679540
N'-[(2-butoxynaphthalen-1-yl)methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 3990640
N'-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(2,3-dimethylphenyl)butanediamide
CID 5177833
N-(2-chlorophenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 3303970
3-bromo-N-[2-[(2E)-2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 51061124
N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)heptanediamide
CID 44507470
N-(2-chlorophenyl)-N'-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 5025171

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide?
The IUPAC name of N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide (CID 3284699) is N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide.
What is the SMILES notation for N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide?
The canonical SMILES for N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide is CCCOc1ccc(Br)cc1C=NNC(=O)CCC(=O)Nc1ccccc1Cl.
What is the InChIKey of N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide?
The InChIKey is RSQVUOAHDLYRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O3/c1-2-11-28-18-8-7-15(21)12-14(18)13-23-25-20(27)10-9-19(26)24-17-6-4-3-5-16(17)22/h3-8,12-13H,2,9-11H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide?
N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide has a molecular weight of 466.76 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide is sourced from PubChem (CID 3284699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).