(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidene-6-oxohept-2-enimidamide

C19H24ClF3N4O — CID 162763141

IUPAC(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidene-6-oxohept-2-enimidamide
SMILESC=NC(=N\Cc1cc(N)cc(C(F)(F)F)c1)/C(CC)=C(/CCC(C)=O)NCCl
InChIInChI=1S/C19H24ClF3N4O/c1-4-16(17(27-11-20)6-5-12(2)28)18(25-3)26-10-13-7-14(19(21,22)23)9-15(24)8-13/h7-9,27H,3-6,10-11,24H2,1-2H3/b17-16-,26-18-
InChIKeyDPNWCHSZNAEIME-LFMPDLKUSA-N
MW416.88 g/mol
LogP4.71
Rot. Bonds9

About (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidene-6-oxohept-2-enimidamide

(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidene-6-oxohept-2-enimidamide (PubChem CID 162763141) has the molecular formula C19H24ClF3N4O and a molecular weight of 416.88 g/mol. Its IUPAC name is (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidene-6-oxohept-2-enimidamide.

Molecular Properties

Compound Name(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidene-6-oxohept-2-enimidamide
PubChem CID162763141
Molecular FormulaC19H24ClF3N4O
Molecular Weight416.88 g/mol
Exact Mass416.16
IUPAC Name(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidene-6-oxohept-2-enimidamide
SMILESC=NC(=N\Cc1cc(N)cc(C(F)(F)F)c1)/C(CC)=C(/CCC(C)=O)NCCl
InChIInChI=1S/C19H24ClF3N4O/c1-4-16(17(27-11-20)6-5-12(2)28)18(25-3)26-10-13-7-14(19(21,22)23)9-15(24)8-13/h7-9,27H,3-6,10-11,24H2,1-2H3/b17-16-,26-18-
InChIKeyDPNWCHSZNAEIME-LFMPDLKUSA-N
XLogP4.71
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;piperidine-4-carbaldehyde
CID 155686676
(Z)-3-(chloromethylamino)-2-ethyl-N-methylidenehex-2-enimidamide;2-(1-methylpyrrolidin-3-yl)acetaldehyde;3-methyl-5-(trifluoromethyl)aniline
CID 155686871
(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;2,2-dimethylpropanal;ethane
CID 155687091
N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-1-(cyclobutanecarbonyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 155687415
(Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;formaldehyde;1-propoxypropane
CID 155687588
(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidene-6-oxohept-2-enimidamide;ethane;1,1,1-trifluoro-N-propylpentan-2-amine
CID 162763140
(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide
CID 155686677
(Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide
CID 155687589

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidene-6-oxohept-2-enimidamide?
The IUPAC name of (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidene-6-oxohept-2-enimidamide (CID 162763141) is (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidene-6-oxohept-2-enimidamide.
What is the SMILES notation for (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidene-6-oxohept-2-enimidamide?
The canonical SMILES for (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidene-6-oxohept-2-enimidamide is C=NC(=N\Cc1cc(N)cc(C(F)(F)F)c1)/C(CC)=C(/CCC(C)=O)NCCl.
What is the InChIKey of (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidene-6-oxohept-2-enimidamide?
The InChIKey is DPNWCHSZNAEIME-LFMPDLKUSA-N. The full InChI is InChI=1S/C19H24ClF3N4O/c1-4-16(17(27-11-20)6-5-12(2)28)18(25-3)26-10-13-7-14(19(21,22)23)9-15(24)8-13/h7-9,27H,3-6,10-11,24H2,1-2H3/b17-16-,26-18-.
What are the key properties of (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidene-6-oxohept-2-enimidamide?
(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidene-6-oxohept-2-enimidamide has a molecular weight of 416.88 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidene-6-oxohept-2-enimidamide is sourced from PubChem (CID 162763141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).