N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]butanediamide

C19H17BrF3N3O3 — CID 19579638

IUPACN'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]butanediamide
SMILESCOc1ccc(Br)cc1/C=N/NC(=O)CCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17BrF3N3O3/c1-29-16-7-4-14(20)10-12(16)11-24-26-18(28)9-8-17(27)25-15-5-2-13(3-6-15)19(21,22)23/h2-7,10-11H,8-9H2,1H3,(H,25,27)(H,26,28)/b24-11+
InChIKeyDKXMVSXCKHYYFH-BHGWPJFGSA-N
MW472.26 g/mol
LogP4.35
Rot. Bonds7

About N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]butanediamide

N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]butanediamide (PubChem CID 19579638) has the molecular formula C19H17BrF3N3O3 and a molecular weight of 472.26 g/mol. Its IUPAC name is N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]butanediamide.

Molecular Properties

Compound NameN'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]butanediamide
PubChem CID19579638
Molecular FormulaC19H17BrF3N3O3
Molecular Weight472.26 g/mol
Exact Mass471.04
IUPAC NameN'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]butanediamide
SMILESCOc1ccc(Br)cc1/C=N/NC(=O)CCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17BrF3N3O3/c1-29-16-7-4-14(20)10-12(16)11-24-26-18(28)9-8-17(27)25-15-5-2-13(3-6-15)19(21,22)23/h2-7,10-11H,8-9H2,1H3,(H,25,27)(H,26,28)/b24-11+
InChIKeyDKXMVSXCKHYYFH-BHGWPJFGSA-N
XLogP4.35
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.26
LogP ≤ 54.35
H-Bond Donors ≤ 52
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-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 3474608
N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 4591503
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 135650786
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]nonanamide
CID 5334708
N'-[(2,5-dimethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 4552108
N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-(2-hydroxyphenyl)heptanediamide
CID 44507470
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 135613904
N-(4-bromophenyl)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]pentanediamide
CID 126271169
N-(4-bromophenyl)-N'-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]pentanediamide
CID 126180534
N'-[(5-chloro-2-methoxyphenyl)methylideneamino]-N-phenylbutanediamide
CID 5003294
N-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
CID 6144716
2-anilino-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 2824721

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]butanediamide?
The IUPAC name of N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]butanediamide (CID 19579638) is N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]butanediamide.
What is the SMILES notation for N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]butanediamide?
The canonical SMILES for N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]butanediamide is COc1ccc(Br)cc1/C=N/NC(=O)CCC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]butanediamide?
The InChIKey is DKXMVSXCKHYYFH-BHGWPJFGSA-N. The full InChI is InChI=1S/C19H17BrF3N3O3/c1-29-16-7-4-14(20)10-12(16)11-24-26-18(28)9-8-17(27)25-15-5-2-13(3-6-15)19(21,22)23/h2-7,10-11H,8-9H2,1H3,(H,25,27)(H,26,28)/b24-11+.
What are the key properties of N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]butanediamide?
N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]butanediamide has a molecular weight of 472.26 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]butanediamide is sourced from PubChem (CID 19579638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).