[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl] (2S)-2-amino-3-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]propanoate

C23H27F4N3O2S — CID 121380192

IUPAC[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl] (2S)-2-amino-3-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]propanoate
SMILESCCN(C)/C=N/c1cc(C)c(OC(=O)[C@@H](N)Cc2cccc(SC(F)(F)C(F)F)c2)cc1C
InChIInChI=1S/C23H27F4N3O2S/c1-5-30(4)13-29-19-9-15(3)20(10-14(19)2)32-21(31)18(28)12-16-7-6-8-17(11-16)33-23(26,27)22(24)25/h6-11,13,18,22H,5,12,28H2,1-4H3/b29-13+/t18-/m0/s1
InChIKeyGDDSEEWOUATHHR-XESQOAJGSA-N
MW485.55 g/mol
LogP5.34
Rot. Bonds10

About [4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl] (2S)-2-amino-3-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]propanoate

[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl] (2S)-2-amino-3-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]propanoate (PubChem CID 121380192) has the molecular formula C23H27F4N3O2S and a molecular weight of 485.55 g/mol. Its IUPAC name is [4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl] (2S)-2-amino-3-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]propanoate.

Molecular Properties

Compound Name[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl] (2S)-2-amino-3-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]propanoate
PubChem CID121380192
Molecular FormulaC23H27F4N3O2S
Molecular Weight485.55 g/mol
Exact Mass485.18
IUPAC Name[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl] (2S)-2-amino-3-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]propanoate
SMILESCCN(C)/C=N/c1cc(C)c(OC(=O)[C@@H](N)Cc2cccc(SC(F)(F)C(F)F)c2)cc1C
InChIInChI=1S/C23H27F4N3O2S/c1-5-30(4)13-29-19-9-15(3)20(10-14(19)2)32-21(31)18(28)12-16-7-6-8-17(11-16)33-23(26,27)22(24)25/h6-11,13,18,22H,5,12,28H2,1-4H3/b29-13+/t18-/m0/s1
InChIKeyGDDSEEWOUATHHR-XESQOAJGSA-N
XLogP5.34
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-[4-[3-(2-hydroxyethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 69040886
[3-(trifluoromethyl)phenyl]methyl 4-[[ethyl(methyl)amino]methylideneamino]-2-fluoro-5-methylbenzoate
CID 155325110
N'-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 163372361
N-ethyl-N'-[4-[3-(1-methoxy-2-phenylethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 69042396
N'-[2,5-dimethyl-4-(4,4,4-trifluorobutanoyl)phenyl]-N-ethyl-N-methylmethanimidamide
CID 170655962
N'-[5-(difluoromethyl)-4-[3-(2-fluoroethyl)phenoxy]-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 69048408
4-[[ethyl(methyl)amino]methylideneamino]-N,2,5-trimethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 163372580
N'-[2,5-dimethyl-4-[4-(4-methylsulfanylphenyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 68598189
N-ethyl-N'-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 58214447
N'-[4-(3,3-dimethylbutanoyl)-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 170655938
N'-[4-[4-(difluoromethylsulfanyl)anilino]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 142322828
N'-[4-[[(4-chlorophenyl)methyl-methylamino]sulfanyl-(dimethylamino)methoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 170212440

Frequently Asked Questions

What is the IUPAC name of [4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl] (2S)-2-amino-3-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]propanoate?
The IUPAC name of [4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl] (2S)-2-amino-3-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]propanoate (CID 121380192) is [4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl] (2S)-2-amino-3-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]propanoate.
What is the SMILES notation for [4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl] (2S)-2-amino-3-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]propanoate?
The canonical SMILES for [4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl] (2S)-2-amino-3-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]propanoate is CCN(C)/C=N/c1cc(C)c(OC(=O)[C@@H](N)Cc2cccc(SC(F)(F)C(F)F)c2)cc1C.
What is the InChIKey of [4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl] (2S)-2-amino-3-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]propanoate?
The InChIKey is GDDSEEWOUATHHR-XESQOAJGSA-N. The full InChI is InChI=1S/C23H27F4N3O2S/c1-5-30(4)13-29-19-9-15(3)20(10-14(19)2)32-21(31)18(28)12-16-7-6-8-17(11-16)33-23(26,27)22(24)25/h6-11,13,18,22H,5,12,28H2,1-4H3/b29-13+/t18-/m0/s1.
What are the key properties of [4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl] (2S)-2-amino-3-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]propanoate?
[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl] (2S)-2-amino-3-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]propanoate has a molecular weight of 485.55 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl] (2S)-2-amino-3-[3-(1,1,2,2-tetrafluoroethylsulfanyl)phenyl]propanoate is sourced from PubChem (CID 121380192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).