2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide

C22H19BrN2O3 — CID 39818748

IUPAC2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccccc2Br)cc1COc1ccccc1
InChIInChI=1S/C22H19BrN2O3/c1-27-21-12-11-16(13-17(21)15-28-18-7-3-2-4-8-18)14-24-25-22(26)19-9-5-6-10-20(19)23/h2-14H,15H2,1H3,(H,25,26)/b24-14+
InChIKeySTHICRRYVCQADC-ZVHZXABRSA-N
MW439.31 g/mol
LogP4.80
Rot. Bonds7

About 2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide

2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide (PubChem CID 39818748) has the molecular formula C22H19BrN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is 2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide
PubChem CID39818748
Molecular FormulaC22H19BrN2O3
Molecular Weight439.31 g/mol
Exact Mass438.06
IUPAC Name2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccccc2Br)cc1COc1ccccc1
InChIInChI=1S/C22H19BrN2O3/c1-27-21-12-11-16(13-17(21)15-28-18-7-3-2-4-8-18)14-24-25-22(26)19-9-5-6-10-20(19)23/h2-14H,15H2,1H3,(H,25,26)/b24-14+
InChIKeySTHICRRYVCQADC-ZVHZXABRSA-N
XLogP4.80
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxybenzoic acid
CID 1274624
2-bromo-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4167953
methyl 2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 17245435
4-methoxy-N-[(Z)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]benzamide
CID 28776247
N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 6160205
2-bromo-N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3834787
2-methoxy-N-[[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]methylideneamino]benzamide
CID 24818622
N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6167663
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6085471
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6283140
2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29146920
N-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4051654

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide (CID 39818748) is 2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide is COc1ccc(/C=N/NC(=O)c2ccccc2Br)cc1COc1ccccc1.
What is the InChIKey of 2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide?
The InChIKey is STHICRRYVCQADC-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H19BrN2O3/c1-27-21-12-11-16(13-17(21)15-28-18-7-3-2-4-8-18)14-24-25-22(26)19-9-5-6-10-20(19)23/h2-14H,15H2,1H3,(H,25,26)/b24-14+.
What are the key properties of 2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide?
2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide has a molecular weight of 439.31 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 39818748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).