N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

C24H19BrFN3O3 — CID 126253275

IUPACN-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(Br)c1OCc1ccccc1C#N
InChIInChI=1S/C24H19BrFN3O3/c1-31-22-11-17(14-28-29-23(30)12-16-6-8-20(26)9-7-16)10-21(25)24(22)32-15-19-5-3-2-4-18(19)13-27/h2-11,14H,12,15H2,1H3,(H,29,30)/b28-14+
InChIKeyBTDHWXGWRKDQOR-CCVNUDIWSA-N
MW496.34 g/mol
LogP4.74
Rot. Bonds8

About N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126253275) has the molecular formula C24H19BrFN3O3 and a molecular weight of 496.34 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
PubChem CID126253275
Molecular FormulaC24H19BrFN3O3
Molecular Weight496.34 g/mol
Exact Mass495.06
IUPAC NameN-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(Br)c1OCc1ccccc1C#N
InChIInChI=1S/C24H19BrFN3O3/c1-31-22-11-17(14-28-29-23(30)12-16-6-8-20(26)9-7-16)10-21(25)24(22)32-15-19-5-3-2-4-18(19)13-27/h2-11,14H,12,15H2,1H3,(H,29,30)/b28-14+
InChIKeyBTDHWXGWRKDQOR-CCVNUDIWSA-N
XLogP4.74
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.34
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-phenylbutanediamide
CID 4039203
N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248618
N-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126261424
N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 3475732
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126245914
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061286
N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
CID 5009652
N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248504
N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 3504760
N-[(E)-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126257975
[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea
CID 4669471
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126368738

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126253275) is N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is COc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(Br)c1OCc1ccccc1C#N.
What is the InChIKey of N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The InChIKey is BTDHWXGWRKDQOR-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H19BrFN3O3/c1-31-22-11-17(14-28-29-23(30)12-16-6-8-20(26)9-7-16)10-21(25)24(22)32-15-19-5-3-2-4-18(19)13-27/h2-11,14H,12,15H2,1H3,(H,29,30)/b28-14+.
What are the key properties of N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 496.34 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126253275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).