N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide

C26H32Br2N4O6 — CID 135607142

IUPACN,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
SMILESCOc1cc(/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)cc(Br)c1O
InChIInChI=1S/C26H32Br2N4O6/c1-37-21-13-17(11-19(27)25(21)35)15-29-31-23(33)9-7-5-3-4-6-8-10-24(34)32-30-16-18-12-20(28)26(36)22(14-18)38-2/h11-16,35-36H,3-10H2,1-2H3,(H,31,33)(H,32,34)/b29-15+,30-16+
InChIKeyKBCVSJISGYALLY-CMNXJCJSSA-N
MW656.37 g/mol
LogP5.36
Rot. Bonds15

About N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide

N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide (PubChem CID 135607142) has the molecular formula C26H32Br2N4O6 and a molecular weight of 656.37 g/mol. Its IUPAC name is N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide.

Molecular Properties

Compound NameN,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
PubChem CID135607142
Molecular FormulaC26H32Br2N4O6
Molecular Weight656.37 g/mol
Exact Mass654.07
IUPAC NameN,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
SMILESCOc1cc(/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)cc(Br)c1O
InChIInChI=1S/C26H32Br2N4O6/c1-37-21-13-17(11-19(27)25(21)35)15-29-31-23(33)9-7-5-3-4-6-8-10-24(34)32-30-16-18-12-20(28)26(36)22(14-18)38-2/h11-16,35-36H,3-10H2,1-2H3,(H,31,33)(H,32,34)/b29-15+,30-16+
InChIKeyKBCVSJISGYALLY-CMNXJCJSSA-N
XLogP5.36
TPSA141.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.37
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,N'-bis[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 4631848
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]octanamide
CID 135717310
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]undecanamide
CID 135684513
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide
CID 4163229
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135606237
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135683422
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 137122722
N,N'-bis[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]heptanediamide
CID 6113773
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]nonanediamide
CID 98542039
N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3266884
N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 3268350
ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135478861

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide?
The IUPAC name of N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide (CID 135607142) is N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide.
What is the SMILES notation for N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide?
The canonical SMILES for N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide is COc1cc(/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)cc(Br)c1O.
What is the InChIKey of N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide?
The InChIKey is KBCVSJISGYALLY-CMNXJCJSSA-N. The full InChI is InChI=1S/C26H32Br2N4O6/c1-37-21-13-17(11-19(27)25(21)35)15-29-31-23(33)9-7-5-3-4-6-8-10-24(34)32-30-16-18-12-20(28)26(36)22(14-18)38-2/h11-16,35-36H,3-10H2,1-2H3,(H,31,33)(H,32,34)/b29-15+,30-16+.
What are the key properties of N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide?
N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide has a molecular weight of 656.37 g/mol, XLogP of 5.36, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide is sourced from PubChem (CID 135607142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).