N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)heptanediamide

C21H24BrN3O4 — CID 44507470

IUPACN'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)heptanediamide
SMILESCOc1ccc(Br)cc1/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O
InChIInChI=1S/C21H24BrN3O4/c1-29-19-12-11-16(22)13-15(19)14-23-25-21(28)10-4-2-3-9-20(27)24-17-7-5-6-8-18(17)26/h5-8,11-14,26H,2-4,9-10H2,1H3,(H,24,27)(H,25,28)/b23-14+
InChIKeyCOWGSPMSRRYJQW-OEAKJJBVSA-N
MW462.34 g/mol
LogP4.20
Rot. Bonds10

About N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)heptanediamide

N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)heptanediamide (PubChem CID 44507470) has the molecular formula C21H24BrN3O4 and a molecular weight of 462.34 g/mol. Its IUPAC name is N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)heptanediamide.

Molecular Properties

Compound NameN'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)heptanediamide
PubChem CID44507470
Molecular FormulaC21H24BrN3O4
Molecular Weight462.34 g/mol
Exact Mass461.10
IUPAC NameN'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)heptanediamide
SMILESCOc1ccc(Br)cc1/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O
InChIInChI=1S/C21H24BrN3O4/c1-29-19-12-11-16(22)13-15(19)14-23-25-21(28)10-4-2-3-9-20(27)24-17-7-5-6-8-18(17)26/h5-8,11-14,26H,2-4,9-10H2,1H3,(H,24,27)(H,25,28)/b23-14+
InChIKeyCOWGSPMSRRYJQW-OEAKJJBVSA-N
XLogP4.20
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-methoxyphenyl)methylideneamino]nonanamide
CID 5334708
N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)heptanediamide
CID 44506961
N-[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]decanamide
CID 6142119
N-(4-bromophenyl)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]pentanediamide
CID 126271169
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-(2-hydroxyphenyl)-N'-[(E)-(2-methylphenyl)methylideneamino]octanediamide
CID 44507510
N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]butanediamide
CID 19579638
N'-[(2,5-dimethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3962833
N,N'-bis[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]heptanediamide
CID 6263316
N,N'-bis[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]nonanediamide
CID 51062342

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)heptanediamide?
The IUPAC name of N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)heptanediamide (CID 44507470) is N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)heptanediamide.
What is the SMILES notation for N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)heptanediamide?
The canonical SMILES for N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)heptanediamide is COc1ccc(Br)cc1/C=N/NC(=O)CCCCCC(=O)Nc1ccccc1O.
What is the InChIKey of N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)heptanediamide?
The InChIKey is COWGSPMSRRYJQW-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H24BrN3O4/c1-29-19-12-11-16(22)13-15(19)14-23-25-21(28)10-4-2-3-9-20(27)24-17-7-5-6-8-18(17)26/h5-8,11-14,26H,2-4,9-10H2,1H3,(H,24,27)(H,25,28)/b23-14+.
What are the key properties of N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)heptanediamide?
N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)heptanediamide has a molecular weight of 462.34 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)heptanediamide is sourced from PubChem (CID 44507470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).