N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide

C21H24BrN3O4 — CID 4591503

IUPACN'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
SMILESCCCOc1ccc(Br)cc1C=NNC(=O)CCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C21H24BrN3O4/c1-3-12-29-19-9-4-16(22)13-15(19)14-23-25-21(27)11-10-20(26)24-17-5-7-18(28-2)8-6-17/h4-9,13-14H,3,10-12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyMKEORMDWRONWGZ-UHFFFAOYSA-N
MW462.34 g/mol
LogP4.12
Rot. Bonds10

About N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide

N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide (PubChem CID 4591503) has the molecular formula C21H24BrN3O4 and a molecular weight of 462.34 g/mol. Its IUPAC name is N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
PubChem CID4591503
Molecular FormulaC21H24BrN3O4
Molecular Weight462.34 g/mol
Exact Mass461.10
IUPAC NameN'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
SMILESCCCOc1ccc(Br)cc1C=NNC(=O)CCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C21H24BrN3O4/c1-3-12-29-19-9-4-16(22)13-15(19)14-23-25-21(27)11-10-20(26)24-17-5-7-18(28-2)8-6-17/h4-9,13-14H,3,10-12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyMKEORMDWRONWGZ-UHFFFAOYSA-N
XLogP4.12
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 51061179
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 135650786
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-butoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3508807
N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(2-chlorophenyl)butanediamide
CID 3284699
N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 5117304
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3341360
N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]butanediamide
CID 19579638
N'-[(5-bromo-2-butoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 3312869
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 4540301
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169716

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide?
The IUPAC name of N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide (CID 4591503) is N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide.
What is the SMILES notation for N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide?
The canonical SMILES for N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide is CCCOc1ccc(Br)cc1C=NNC(=O)CCC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide?
The InChIKey is MKEORMDWRONWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O4/c1-3-12-29-19-9-4-16(22)13-15(19)14-23-25-21(27)11-10-20(26)24-17-5-7-18(28-2)8-6-17/h4-9,13-14H,3,10-12H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide?
N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide has a molecular weight of 462.34 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide is sourced from PubChem (CID 4591503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).