N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide

C26H25BrFN3O4 — CID 4238343

IUPACN'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(F)cc2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C26H25BrFN3O4/c1-2-34-23-15-19(14-22(27)26(23)35-17-18-6-4-3-5-7-18)16-29-31-25(33)13-12-24(32)30-21-10-8-20(28)9-11-21/h3-11,14-16H,2,12-13,17H2,1H3,(H,30,32)(H,31,33)
InChIKeyYDXZHCZPFIRBBY-UHFFFAOYSA-N
MW542.41 g/mol
LogP5.43
Rot. Bonds11

About N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide

N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide (PubChem CID 4238343) has the molecular formula C26H25BrFN3O4 and a molecular weight of 542.41 g/mol. Its IUPAC name is N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide.

Molecular Properties

Compound NameN'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
PubChem CID4238343
Molecular FormulaC26H25BrFN3O4
Molecular Weight542.41 g/mol
Exact Mass541.10
IUPAC NameN'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(F)cc2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C26H25BrFN3O4/c1-2-34-23-15-19(14-22(27)26(23)35-17-18-6-4-3-5-7-18)16-29-31-25(33)13-12-24(32)30-21-10-8-20(28)9-11-21/h3-11,14-16H,2,12-13,17H2,1H3,(H,30,32)(H,31,33)
InChIKeyYDXZHCZPFIRBBY-UHFFFAOYSA-N
XLogP5.43
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.41
LogP ≤ 55.43
H-Bond Donors ≤ 52
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'}

Analyze N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 4552936
N-[(E)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126331789
[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 94830021
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 4017540
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3623426
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
CID 5036413
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148647
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 3293793
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 4288466
N'-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 19658253
N-[3-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
CID 3487101
2-anilino-N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide
CID 126386466

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The IUPAC name of N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide (CID 4238343) is N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide.
What is the SMILES notation for N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The canonical SMILES for N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide is CCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(F)cc2)cc(Br)c1OCc1ccccc1.
What is the InChIKey of N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
The InChIKey is YDXZHCZPFIRBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrFN3O4/c1-2-34-23-15-19(14-22(27)26(23)35-17-18-6-4-3-5-7-18)16-29-31-25(33)13-12-24(32)30-21-10-8-20(28)9-11-21/h3-11,14-16H,2,12-13,17H2,1H3,(H,30,32)(H,31,33).
What are the key properties of N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide?
N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide has a molecular weight of 542.41 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide is sourced from PubChem (CID 4238343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).