N-(2,6-difluorophenyl)-2-imino-4-[[2-(3-methylbut-2-enoxy)phenyl]methylimino]butanamide

C22H23F2N3O2 — CID 91054913

IUPACN-(2,6-difluorophenyl)-2-imino-4-[[2-(3-methylbut-2-enoxy)phenyl]methylimino]butanamide
SMILES[H]/N=C(\C/C=N/Cc1ccccc1OCC=C(C)C)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C22H23F2N3O2/c1-15(2)11-13-29-20-9-4-3-6-16(20)14-26-12-10-19(25)22(28)27-21-17(23)7-5-8-18(21)24/h3-9,11-12,25H,10,13-14H2,1-2H3,(H,27,28)/b25-19+,26-12+
InChIKeyUORPQZJBTXUTBL-VEKYBSPSSA-N
MW399.44 g/mol
LogP4.93
Rot. Bonds9

About N-(2,6-difluorophenyl)-2-imino-4-[[2-(3-methylbut-2-enoxy)phenyl]methylimino]butanamide

N-(2,6-difluorophenyl)-2-imino-4-[[2-(3-methylbut-2-enoxy)phenyl]methylimino]butanamide (PubChem CID 91054913) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-imino-4-[[2-(3-methylbut-2-enoxy)phenyl]methylimino]butanamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-imino-4-[[2-(3-methylbut-2-enoxy)phenyl]methylimino]butanamide
PubChem CID91054913
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC NameN-(2,6-difluorophenyl)-2-imino-4-[[2-(3-methylbut-2-enoxy)phenyl]methylimino]butanamide
SMILES[H]/N=C(\C/C=N/Cc1ccccc1OCC=C(C)C)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C22H23F2N3O2/c1-15(2)11-13-29-20-9-4-3-6-16(20)14-26-12-10-19(25)22(28)27-21-17(23)7-5-8-18(21)24/h3-9,11-12,25H,10,13-14H2,1-2H3,(H,27,28)/b25-19+,26-12+
InChIKeyUORPQZJBTXUTBL-VEKYBSPSSA-N
XLogP4.93
TPSA74.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-imino-4-[[2-(3-methylbut-2-enoxy)phenyl]methylimino]butanamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-imino-4-[[2-(3-methylbut-2-enoxy)phenyl]methylimino]butanamide (CID 91054913) is N-(2,6-difluorophenyl)-2-imino-4-[[2-(3-methylbut-2-enoxy)phenyl]methylimino]butanamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-imino-4-[[2-(3-methylbut-2-enoxy)phenyl]methylimino]butanamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-imino-4-[[2-(3-methylbut-2-enoxy)phenyl]methylimino]butanamide is [H]/N=C(\C/C=N/Cc1ccccc1OCC=C(C)C)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of N-(2,6-difluorophenyl)-2-imino-4-[[2-(3-methylbut-2-enoxy)phenyl]methylimino]butanamide?
The InChIKey is UORPQZJBTXUTBL-VEKYBSPSSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c1-15(2)11-13-29-20-9-4-3-6-16(20)14-26-12-10-19(25)22(28)27-21-17(23)7-5-8-18(21)24/h3-9,11-12,25H,10,13-14H2,1-2H3,(H,27,28)/b25-19+,26-12+.
What are the key properties of N-(2,6-difluorophenyl)-2-imino-4-[[2-(3-methylbut-2-enoxy)phenyl]methylimino]butanamide?
N-(2,6-difluorophenyl)-2-imino-4-[[2-(3-methylbut-2-enoxy)phenyl]methylimino]butanamide has a molecular weight of 399.44 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-imino-4-[[2-(3-methylbut-2-enoxy)phenyl]methylimino]butanamide is sourced from PubChem (CID 91054913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).