(Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide

C23H34ClF4N5O — CID 155686737

IUPAC(Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide
SMILESC=NC(=N\C(C)c1cc(N)cc(C(F)(F)F)c1F)/C(CC)=C(/CCCCOCCNC)NCCl
InChIInChI=1S/C23H34ClF4N5O/c1-5-17(20(32-14-24)8-6-7-10-34-11-9-30-3)22(31-4)33-15(2)18-12-16(29)13-19(21(18)25)23(26,27)28/h12-13,15,30,32H,4-11,14,29H2,1-3H3/b20-17-,33-22-
InChIKeyUEJLMERDCPABPI-YXZNWNDSSA-N
MW508.00 g/mol
LogP5.44
Rot. Bonds14

About (Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide

(Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide (PubChem CID 155686737) has the molecular formula C23H34ClF4N5O and a molecular weight of 508.00 g/mol. Its IUPAC name is (Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide.

Molecular Properties

Compound Name(Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide
PubChem CID155686737
Molecular FormulaC23H34ClF4N5O
Molecular Weight508.00 g/mol
Exact Mass507.24
IUPAC Name(Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide
SMILESC=NC(=N\C(C)c1cc(N)cc(C(F)(F)F)c1F)/C(CC)=C(/CCCCOCCNC)NCCl
InChIInChI=1S/C23H34ClF4N5O/c1-5-17(20(32-14-24)8-6-7-10-34-11-9-30-3)22(31-4)33-15(2)18-12-16(29)13-19(21(18)25)23(26,27)28/h12-13,15,30,32H,4-11,14,29H2,1-3H3/b20-17-,33-22-
InChIKeyUEJLMERDCPABPI-YXZNWNDSSA-N
XLogP5.44
TPSA84.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze (Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide with MolForge

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Related Compounds

(Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide;formaldehyde
CID 155686736
(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;2,2-dimethylpropanal;ethane
CID 155687091
(Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;formaldehyde;1-propoxypropane
CID 155687588
(2E)-N'-[[5-amino-3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-2-(aminomethylidene)-5-morpholin-4-yl-1H-pyridine-3-carboximidamide
CID 169897413
(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide
CID 155687506
(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'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide?
The IUPAC name of (Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide (CID 155686737) is (Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide.
What is the SMILES notation for (Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide?
The canonical SMILES for (Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide is C=NC(=N\C(C)c1cc(N)cc(C(F)(F)F)c1F)/C(CC)=C(/CCCCOCCNC)NCCl.
What is the InChIKey of (Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide?
The InChIKey is UEJLMERDCPABPI-YXZNWNDSSA-N. The full InChI is InChI=1S/C23H34ClF4N5O/c1-5-17(20(32-14-24)8-6-7-10-34-11-9-30-3)22(31-4)33-15(2)18-12-16(29)13-19(21(18)25)23(26,27)28/h12-13,15,30,32H,4-11,14,29H2,1-3H3/b20-17-,33-22-.
What are the key properties of (Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide?
(Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide has a molecular weight of 508.00 g/mol, XLogP of 5.44, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide is sourced from PubChem (CID 155686737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).