(Z)-3-(chloromethylamino)-2-ethyl-N-methylidene-N'-[[3-(trifluoromethyl)phenyl]methyl]hept-2-enimidamide;1-morpholin-3-ylethanone

C25H36ClF3N4O2 — CID 162762545

IUPAC(Z)-3-(chloromethylamino)-2-ethyl-N-methylidene-N'-[[3-(trifluoromethyl)phenyl]methyl]hept-2-enimidamide;1-morpholin-3-ylethanone
SMILESC=NC(=N\Cc1cccc(C(F)(F)F)c1)/C(CC)=C(/CCCC)NCCl.CC(=O)C1COCCN1
InChIInChI=1S/C19H25ClF3N3.C6H11NO2/c1-4-6-10-17(26-13-20)16(5-2)18(24-3)25-12-14-8-7-9-15(11-14)19(21,22)23;1-5(8)6-4-9-3-2-7-6/h7-9,11,26H,3-6,10,12-13H2,1-2H3;6-7H,2-4H2,1H3/b17-16-,25-18-;
InChIKeyMKWCQZCWYIIRFN-XMVADZJTSA-N
MW517.04 g/mol
LogP5.51
Rot. Bonds10

About (Z)-3-(chloromethylamino)-2-ethyl-N-methylidene-N'-[[3-(trifluoromethyl)phenyl]methyl]hept-2-enimidamide;1-morpholin-3-ylethanone

(Z)-3-(chloromethylamino)-2-ethyl-N-methylidene-N'-[[3-(trifluoromethyl)phenyl]methyl]hept-2-enimidamide;1-morpholin-3-ylethanone (PubChem CID 162762545) has the molecular formula C25H36ClF3N4O2 and a molecular weight of 517.04 g/mol. Its IUPAC name is (Z)-3-(chloromethylamino)-2-ethyl-N-methylidene-N'-[[3-(trifluoromethyl)phenyl]methyl]hept-2-enimidamide;1-morpholin-3-ylethanone.

Molecular Properties

Compound Name(Z)-3-(chloromethylamino)-2-ethyl-N-methylidene-N'-[[3-(trifluoromethyl)phenyl]methyl]hept-2-enimidamide;1-morpholin-3-ylethanone
PubChem CID162762545
Molecular FormulaC25H36ClF3N4O2
Molecular Weight517.04 g/mol
Exact Mass516.25
IUPAC Name(Z)-3-(chloromethylamino)-2-ethyl-N-methylidene-N'-[[3-(trifluoromethyl)phenyl]methyl]hept-2-enimidamide;1-morpholin-3-ylethanone
SMILESC=NC(=N\Cc1cccc(C(F)(F)F)c1)/C(CC)=C(/CCCC)NCCl.CC(=O)C1COCCN1
InChIInChI=1S/C19H25ClF3N3.C6H11NO2/c1-4-6-10-17(26-13-20)16(5-2)18(24-3)25-12-14-8-7-9-15(11-14)19(21,22)23;1-5(8)6-4-9-3-2-7-6/h7-9,11,26H,3-6,10,12-13H2,1-2H3;6-7H,2-4H2,1H3/b17-16-,25-18-;
InChIKeyMKWCQZCWYIIRFN-XMVADZJTSA-N
XLogP5.51
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.04
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(chloromethylamino)-2-ethyl-N-methylidene-N'-[[3-(trifluoromethyl)phenyl]methyl]hept-2-enimidamide;1-morpholin-3-ylethanone?
The IUPAC name of (Z)-3-(chloromethylamino)-2-ethyl-N-methylidene-N'-[[3-(trifluoromethyl)phenyl]methyl]hept-2-enimidamide;1-morpholin-3-ylethanone (CID 162762545) is (Z)-3-(chloromethylamino)-2-ethyl-N-methylidene-N'-[[3-(trifluoromethyl)phenyl]methyl]hept-2-enimidamide;1-morpholin-3-ylethanone.
What is the SMILES notation for (Z)-3-(chloromethylamino)-2-ethyl-N-methylidene-N'-[[3-(trifluoromethyl)phenyl]methyl]hept-2-enimidamide;1-morpholin-3-ylethanone?
The canonical SMILES for (Z)-3-(chloromethylamino)-2-ethyl-N-methylidene-N'-[[3-(trifluoromethyl)phenyl]methyl]hept-2-enimidamide;1-morpholin-3-ylethanone is C=NC(=N\Cc1cccc(C(F)(F)F)c1)/C(CC)=C(/CCCC)NCCl.CC(=O)C1COCCN1.
What is the InChIKey of (Z)-3-(chloromethylamino)-2-ethyl-N-methylidene-N'-[[3-(trifluoromethyl)phenyl]methyl]hept-2-enimidamide;1-morpholin-3-ylethanone?
The InChIKey is MKWCQZCWYIIRFN-XMVADZJTSA-N. The full InChI is InChI=1S/C19H25ClF3N3.C6H11NO2/c1-4-6-10-17(26-13-20)16(5-2)18(24-3)25-12-14-8-7-9-15(11-14)19(21,22)23;1-5(8)6-4-9-3-2-7-6/h7-9,11,26H,3-6,10,12-13H2,1-2H3;6-7H,2-4H2,1H3/b17-16-,25-18-;.
What are the key properties of (Z)-3-(chloromethylamino)-2-ethyl-N-methylidene-N'-[[3-(trifluoromethyl)phenyl]methyl]hept-2-enimidamide;1-morpholin-3-ylethanone?
(Z)-3-(chloromethylamino)-2-ethyl-N-methylidene-N'-[[3-(trifluoromethyl)phenyl]methyl]hept-2-enimidamide;1-morpholin-3-ylethanone has a molecular weight of 517.04 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(chloromethylamino)-2-ethyl-N-methylidene-N'-[[3-(trifluoromethyl)phenyl]methyl]hept-2-enimidamide;1-morpholin-3-ylethanone is sourced from PubChem (CID 162762545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).