N-(diaminomethylidene)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enamide

C17H15F2N3O2 — CID 146029241

IUPACN-(diaminomethylidene)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enamide
SMILESCC(=Cc1cc(F)c(Oc2ccccc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C17H15F2N3O2/c1-10(16(23)22-17(20)21)7-11-8-13(18)15(14(19)9-11)24-12-5-3-2-4-6-12/h2-9H,1H3,(H4,20,21,22,23)
InChIKeySATNLNKIYPRBOE-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.96
Rot. Bonds4

About N-(diaminomethylidene)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enamide

N-(diaminomethylidene)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enamide (PubChem CID 146029241) has the molecular formula C17H15F2N3O2 and a molecular weight of 331.32 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enamide
PubChem CID146029241
Molecular FormulaC17H15F2N3O2
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC NameN-(diaminomethylidene)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enamide
SMILESCC(=Cc1cc(F)c(Oc2ccccc2)c(F)c1)C(=O)N=C(N)N
InChIInChI=1S/C17H15F2N3O2/c1-10(16(23)22-17(20)21)7-11-8-13(18)15(14(19)9-11)24-12-5-3-2-4-6-12/h2-9H,1H3,(H4,20,21,22,23)
InChIKeySATNLNKIYPRBOE-UHFFFAOYSA-N
XLogP2.96
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide
CID 67455817
(E)-N-(1-aminoethylidene)-3-[3,5-difluoro-4-(4-sulfamoylphenoxy)phenyl]-2-methylprop-2-enamide
CID 118933332
2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]butanedioic acid
CID 67456225
[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]methylphosphonic acid
CID 166943803
2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfanylamino]ethylphosphonic acid
CID 166943804
(E)-N-(diaminomethylidene)-3-[4-[4-(ethylcarbamoylsulfinamoyl)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide
CID 163951383
(E)-1-(3,5-difluoro-4-phenoxyphenyl)prop-1-en-2-ol;ethyl (E)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enoate
CID 158440424
(E)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-2-carboxyprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid;(E)-N-(diaminomethylidene)-3-[4-[4-[2-[2-[2-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enamide;methane
CID 161265668
(E)-N-(diaminomethylidene)-3-[3,5-difluoro-4-[4-[3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylsulfonyl]phenoxy]phenyl]-2-methylprop-2-enamide
CID 160657816
[4-[[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]sulfonylmethyl]phenyl]phosphonic acid
CID 123491154
(E)-3-[4-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 67454355
(E)-N-(diaminomethylidene)-3-[4-[4-(ethylsulfamoyl)phenoxy]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide
CID 163648083

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enamide?
The IUPAC name of N-(diaminomethylidene)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enamide (CID 146029241) is N-(diaminomethylidene)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(diaminomethylidene)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enamide?
The canonical SMILES for N-(diaminomethylidene)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enamide is CC(=Cc1cc(F)c(Oc2ccccc2)c(F)c1)C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enamide?
The InChIKey is SATNLNKIYPRBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O2/c1-10(16(23)22-17(20)21)7-11-8-13(18)15(14(19)9-11)24-12-5-3-2-4-6-12/h2-9H,1H3,(H4,20,21,22,23).
What are the key properties of N-(diaminomethylidene)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enamide?
N-(diaminomethylidene)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enamide has a molecular weight of 331.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-(3,5-difluoro-4-phenoxyphenyl)-2-methylprop-2-enamide is sourced from PubChem (CID 146029241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).