N-[1-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C22H21BrFN3O3 — CID 5039361

IUPACN-[1-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESC#CCOc1ccc(Br)cc1C=NNC(=O)C(NC(=O)c1ccccc1F)C(C)C
InChIInChI=1S/C22H21BrFN3O3/c1-4-11-30-19-10-9-16(23)12-15(19)13-25-27-22(29)20(14(2)3)26-21(28)17-7-5-6-8-18(17)24/h1,5-10,12-14,20H,11H2,2-3H3,(H,26,28)(H,27,29)
InChIKeyCESKLVVECYYXSU-UHFFFAOYSA-N
MW474.33 g/mol
LogP3.50
Rot. Bonds8

About N-[1-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[1-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 5039361) has the molecular formula C22H21BrFN3O3 and a molecular weight of 474.33 g/mol. Its IUPAC name is N-[1-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID5039361
Molecular FormulaC22H21BrFN3O3
Molecular Weight474.33 g/mol
Exact Mass473.08
IUPAC NameN-[1-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESC#CCOc1ccc(Br)cc1C=NNC(=O)C(NC(=O)c1ccccc1F)C(C)C
InChIInChI=1S/C22H21BrFN3O3/c1-4-11-30-19-10-9-16(23)12-15(19)13-25-27-22(29)20(14(2)3)26-21(28)17-7-5-6-8-18(17)24/h1,5-10,12-14,20H,11H2,2-3H3,(H,26,28)(H,27,29)
InChIKeyCESKLVVECYYXSU-UHFFFAOYSA-N
XLogP3.50
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.33
LogP ≤ 53.50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 3571407
N-[1-[2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 5202521
N-[1-[2-[(5-bromo-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3356682
N-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-2,2-diphenoxyacetamide
CID 4522327
N-[1-[2-[(5-bromo-2-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 4642275
N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 4035360
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-fluorobenzamide
CID 6009117
N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 3945288
2-fluoro-N-[1-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3563582
N-[1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 135606359
N-[1-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 135614865
N-[1-[2-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 5160557

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 5039361) is N-[1-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is C#CCOc1ccc(Br)cc1C=NNC(=O)C(NC(=O)c1ccccc1F)C(C)C.
What is the InChIKey of N-[1-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is CESKLVVECYYXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN3O3/c1-4-11-30-19-10-9-16(23)12-15(19)13-25-27-22(29)20(14(2)3)26-21(28)17-7-5-6-8-18(17)24/h1,5-10,12-14,20H,11H2,2-3H3,(H,26,28)(H,27,29).
What are the key properties of N-[1-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[1-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 474.33 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 5039361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).