2-bromo-N-[(Z)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]benzamide

C22H16BrN3O2 — CID 29147164

IUPAC2-bromo-N-[(Z)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESN#Cc1cccc(COc2cccc(/C=N\NC(=O)c3ccccc3Br)c2)c1
InChIInChI=1S/C22H16BrN3O2/c23-21-10-2-1-9-20(21)22(27)26-25-14-17-6-4-8-19(12-17)28-15-18-7-3-5-16(11-18)13-24/h1-12,14H,15H2,(H,26,27)/b25-14-
InChIKeyYDTPOXBODCQBGU-QFEZKATASA-N
MW434.29 g/mol
LogP4.66
Rot. Bonds6

About 2-bromo-N-[(Z)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]benzamide

2-bromo-N-[(Z)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 29147164) has the molecular formula C22H16BrN3O2 and a molecular weight of 434.29 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]benzamide
PubChem CID29147164
Molecular FormulaC22H16BrN3O2
Molecular Weight434.29 g/mol
Exact Mass433.04
IUPAC Name2-bromo-N-[(Z)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESN#Cc1cccc(COc2cccc(/C=N\NC(=O)c3ccccc3Br)c2)c1
InChIInChI=1S/C22H16BrN3O2/c23-21-10-2-1-9-20(21)22(27)26-25-14-17-6-4-8-19(12-17)28-15-18-7-3-5-16(11-18)13-24/h1-12,14H,15H2,(H,26,27)/b25-14-
InChIKeyYDTPOXBODCQBGU-QFEZKATASA-N
XLogP4.66
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 54.66
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

N-[(E)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide
CID 127052117
2-bromo-N-[(Z)-[2-[(3-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]benzamide
CID 29147312
2-bromo-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245419
2-bromo-N-[(3-hydroxyphenyl)methylideneamino]benzamide
CID 2690759
2-(4-cyanophenoxy)-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 2392759
N-(4-cyanophenyl)-N'-[(E)-(3-phenylmethoxyphenyl)methylideneamino]oxamide
CID 19660375
2-bromo-N-[(E)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]benzamide
CID 39818748
2-bromo-N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3834787
4-bromo-N-[[3-[(3-bromophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3685682
5-bromo-N-[(3-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
CID 1219241
2-amino-N-[(E)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 21370999
[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 41002091

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 29147164) is 2-bromo-N-[(Z)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]benzamide is N#Cc1cccc(COc2cccc(/C=N\NC(=O)c3ccccc3Br)c2)c1.
What is the InChIKey of 2-bromo-N-[(Z)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]benzamide?
The InChIKey is YDTPOXBODCQBGU-QFEZKATASA-N. The full InChI is InChI=1S/C22H16BrN3O2/c23-21-10-2-1-9-20(21)22(27)26-25-14-17-6-4-8-19(12-17)28-15-18-7-3-5-16(11-18)13-24/h1-12,14H,15H2,(H,26,27)/b25-14-.
What are the key properties of 2-bromo-N-[(Z)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]benzamide?
2-bromo-N-[(Z)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 434.29 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 29147164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).