N-[(E)-butan-2-ylideneamino]-N-[(Z)-but-1-enyl]-3,5-difluoro-4-[(4-methylphenoxy)methyl]aniline

C22H26F2N2O — CID 177004874

IUPACN-[(E)-butan-2-ylideneamino]-N-[(Z)-but-1-enyl]-3,5-difluoro-4-[(4-methylphenoxy)methyl]aniline
SMILESCC/C=C\N(/N=C(\C)CC)c1cc(F)c(COc2ccc(C)cc2)c(F)c1
InChIInChI=1S/C22H26F2N2O/c1-5-7-12-26(25-17(4)6-2)18-13-21(23)20(22(24)14-18)15-27-19-10-8-16(3)9-11-19/h7-14H,5-6,15H2,1-4H3/b12-7-,25-17+
InChIKeyAXCVNWDMMLOWHP-UQAPJURPSA-N
MW372.46 g/mol
LogP6.37
Rot. Bonds8

About N-[(E)-butan-2-ylideneamino]-N-[(Z)-but-1-enyl]-3,5-difluoro-4-[(4-methylphenoxy)methyl]aniline

N-[(E)-butan-2-ylideneamino]-N-[(Z)-but-1-enyl]-3,5-difluoro-4-[(4-methylphenoxy)methyl]aniline (PubChem CID 177004874) has the molecular formula C22H26F2N2O and a molecular weight of 372.46 g/mol. Its IUPAC name is N-[(E)-butan-2-ylideneamino]-N-[(Z)-but-1-enyl]-3,5-difluoro-4-[(4-methylphenoxy)methyl]aniline.

Molecular Properties

Compound NameN-[(E)-butan-2-ylideneamino]-N-[(Z)-but-1-enyl]-3,5-difluoro-4-[(4-methylphenoxy)methyl]aniline
PubChem CID177004874
Molecular FormulaC22H26F2N2O
Molecular Weight372.46 g/mol
Exact Mass372.20
IUPAC NameN-[(E)-butan-2-ylideneamino]-N-[(Z)-but-1-enyl]-3,5-difluoro-4-[(4-methylphenoxy)methyl]aniline
SMILESCC/C=C\N(/N=C(\C)CC)c1cc(F)c(COc2ccc(C)cc2)c(F)c1
InChIInChI=1S/C22H26F2N2O/c1-5-7-12-26(25-17(4)6-2)18-13-21(23)20(22(24)14-18)15-27-19-10-8-16(3)9-11-19/h7-14H,5-6,15H2,1-4H3/b12-7-,25-17+
InChIKeyAXCVNWDMMLOWHP-UQAPJURPSA-N
XLogP6.37
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(NZ)-N-[1-[4-[(2,6-difluorophenyl)methoxy]phenyl]propan-2-ylidene]hydroxylamine
CID 114930385
N-[4-[[2,6-difluoro-4-[(2E,4E,6E)-2-methoxy-6-methylnona-2,4,6-trien-4-yl]phenyl]methoxy]phenoxy]-N-fluorohydroxylamine
CID 177004759
1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene
CID 163880943
2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)phenol
CID 117221211
(NZ)-N-[1-[4-[(4-methylphenyl)methoxy]phenyl]propan-2-ylidene]hydroxylamine
CID 115495632
1,3-difluoro-5-[(4-methylphenoxy)methyl]-2-(trifluoromethyl)benzene
CID 143727087
N-[4-[[4-[(ethenylamino)methyl]-2,6-difluorophenyl]methoxy]phenoxy]-N-fluorohydroxylamine
CID 177004788
(4-methylphenyl) (NE,1E)-N-butan-2-ylideneethanehydrazonate
CID 143519446
1-methyl-4-(2-methylidenebut-3-enoxy)benzene;propane
CID 142879845
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
3,5-difluoro-4-[[4-(fluoroamino)oxyphenoxy]methyl]-N-methylbenzamide
CID 177004802
(NZ)-N-[1-[2-[(2,6-difluorophenyl)methoxy]-4-methylphenyl]ethylidene]hydroxylamine
CID 114930383

Frequently Asked Questions

What is the IUPAC name of N-[(E)-butan-2-ylideneamino]-N-[(Z)-but-1-enyl]-3,5-difluoro-4-[(4-methylphenoxy)methyl]aniline?
The IUPAC name of N-[(E)-butan-2-ylideneamino]-N-[(Z)-but-1-enyl]-3,5-difluoro-4-[(4-methylphenoxy)methyl]aniline (CID 177004874) is N-[(E)-butan-2-ylideneamino]-N-[(Z)-but-1-enyl]-3,5-difluoro-4-[(4-methylphenoxy)methyl]aniline.
What is the SMILES notation for N-[(E)-butan-2-ylideneamino]-N-[(Z)-but-1-enyl]-3,5-difluoro-4-[(4-methylphenoxy)methyl]aniline?
The canonical SMILES for N-[(E)-butan-2-ylideneamino]-N-[(Z)-but-1-enyl]-3,5-difluoro-4-[(4-methylphenoxy)methyl]aniline is CC/C=C\N(/N=C(\C)CC)c1cc(F)c(COc2ccc(C)cc2)c(F)c1.
What is the InChIKey of N-[(E)-butan-2-ylideneamino]-N-[(Z)-but-1-enyl]-3,5-difluoro-4-[(4-methylphenoxy)methyl]aniline?
The InChIKey is AXCVNWDMMLOWHP-UQAPJURPSA-N. The full InChI is InChI=1S/C22H26F2N2O/c1-5-7-12-26(25-17(4)6-2)18-13-21(23)20(22(24)14-18)15-27-19-10-8-16(3)9-11-19/h7-14H,5-6,15H2,1-4H3/b12-7-,25-17+.
What are the key properties of N-[(E)-butan-2-ylideneamino]-N-[(Z)-but-1-enyl]-3,5-difluoro-4-[(4-methylphenoxy)methyl]aniline?
N-[(E)-butan-2-ylideneamino]-N-[(Z)-but-1-enyl]-3,5-difluoro-4-[(4-methylphenoxy)methyl]aniline has a molecular weight of 372.46 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-butan-2-ylideneamino]-N-[(Z)-but-1-enyl]-3,5-difluoro-4-[(4-methylphenoxy)methyl]aniline is sourced from PubChem (CID 177004874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).