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

C15H20BrN3O4 — CID 42618298

IUPACN-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-N'-hydroxyheptanediamide
SMILESCOc1ccc(Br)c(/C=N/NC(=O)CCCCCC(=O)NO)c1
InChIInChI=1S/C15H20BrN3O4/c1-23-12-7-8-13(16)11(9-12)10-17-18-14(20)5-3-2-4-6-15(21)19-22/h7-10,22H,2-6H2,1H3,(H,18,20)(H,19,21)/b17-10+
InChIKeyQCPBJKRCLFMXLT-LICLKQGHSA-N
MW386.25 g/mol
LogP2.36
Rot. Bonds9

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

N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-N'-hydroxyheptanediamide (PubChem CID 42618298) has the molecular formula C15H20BrN3O4 and a molecular weight of 386.25 g/mol. Its IUPAC name is N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-N'-hydroxyheptanediamide.

Molecular Properties

Compound NameN-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-N'-hydroxyheptanediamide
PubChem CID42618298
Molecular FormulaC15H20BrN3O4
Molecular Weight386.25 g/mol
Exact Mass385.06
IUPAC NameN-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-N'-hydroxyheptanediamide
SMILESCOc1ccc(Br)c(/C=N/NC(=O)CCCCCC(=O)NO)c1
InChIInChI=1S/C15H20BrN3O4/c1-23-12-7-8-13(16)11(9-12)10-17-18-14(20)5-3-2-4-6-15(21)19-22/h7-10,22H,2-6H2,1H3,(H,18,20)(H,19,21)/b17-10+
InChIKeyQCPBJKRCLFMXLT-LICLKQGHSA-N
XLogP2.36
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-N'-hydroxyheptanediamide?
The IUPAC name of N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-N'-hydroxyheptanediamide (CID 42618298) is N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-N'-hydroxyheptanediamide.
What is the SMILES notation for N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-N'-hydroxyheptanediamide?
The canonical SMILES for N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-N'-hydroxyheptanediamide is COc1ccc(Br)c(/C=N/NC(=O)CCCCCC(=O)NO)c1.
What is the InChIKey of N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-N'-hydroxyheptanediamide?
The InChIKey is QCPBJKRCLFMXLT-LICLKQGHSA-N. The full InChI is InChI=1S/C15H20BrN3O4/c1-23-12-7-8-13(16)11(9-12)10-17-18-14(20)5-3-2-4-6-15(21)19-22/h7-10,22H,2-6H2,1H3,(H,18,20)(H,19,21)/b17-10+.
What are the key properties of N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-N'-hydroxyheptanediamide?
N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-N'-hydroxyheptanediamide has a molecular weight of 386.25 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-bromo-5-methoxyphenyl)methylideneamino]-N'-hydroxyheptanediamide is sourced from PubChem (CID 42618298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).