N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]octanamide

C22H27BrN2O2 — CID 90643317

IUPACN-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]octanamide
SMILESCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H27BrN2O2/c1-2-3-4-5-6-7-22(26)25-24-16-18-10-14-21(15-11-18)27-17-19-8-12-20(23)13-9-19/h8-16H,2-7,17H2,1H3,(H,25,26)/b24-16+
InChIKeyNYROBHUMTURQDP-LFVJCYFKSA-N
MW431.37 g/mol
LogP5.84
Rot. Bonds11

About N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]octanamide

N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]octanamide (PubChem CID 90643317) has the molecular formula C22H27BrN2O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]octanamide.

Molecular Properties

Compound NameN-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]octanamide
PubChem CID90643317
Molecular FormulaC22H27BrN2O2
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC NameN-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]octanamide
SMILESCCCCCCCC(=O)N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H27BrN2O2/c1-2-3-4-5-6-7-22(26)25-24-16-18-10-14-21(15-11-18)27-17-19-8-12-20(23)13-9-19/h8-16H,2-7,17H2,1H3,(H,25,26)/b24-16+
InChIKeyNYROBHUMTURQDP-LFVJCYFKSA-N
XLogP5.84
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]decanamide
CID 75087369
N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]octadecanamide
CID 3709189
N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]decanamide
CID 45054424
N-[(4-phenylmethoxyphenyl)methylideneamino]hexadecanamide
CID 3861652
N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]dodecanamide
CID 6302563
N-[(4-butoxyphenyl)methylideneamino]dodecanamide
CID 3705573
N-[(Z)-(4-pentoxyphenyl)methylideneamino]dodecanamide
CID 6176857
N-[(Z)-(4-heptoxyphenyl)methylideneamino]octanamide
CID 6322467
N-[(Z)-(4-ethoxyphenyl)methylideneamino]octadecanamide
CID 98296453
[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 98296299
[4-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 6380374
N-[2-[2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]decanamide
CID 3553870

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]octanamide?
The IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]octanamide (CID 90643317) is N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]octanamide.
What is the SMILES notation for N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]octanamide?
The canonical SMILES for N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]octanamide is CCCCCCCC(=O)N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]octanamide?
The InChIKey is NYROBHUMTURQDP-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H27BrN2O2/c1-2-3-4-5-6-7-22(26)25-24-16-18-10-14-21(15-11-18)27-17-19-8-12-20(23)13-9-19/h8-16H,2-7,17H2,1H3,(H,25,26)/b24-16+.
What are the key properties of N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]octanamide?
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]octanamide has a molecular weight of 431.37 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]octanamide is sourced from PubChem (CID 90643317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).