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

C24H36ClF4N5O2 — CID 155686736

IUPAC(Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide;formaldehyde
SMILESC=NC(=N\C(C)c1cc(N)cc(C(F)(F)F)c1F)/C(CC)=C(/CCCCOCCNC)NCCl.C=O
InChIInChI=1S/C23H34ClF4N5O.CH2O/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;1-2/h12-13,15,30,32H,4-11,14,29H2,1-3H3;1H2/b20-17-,33-22-;
InChIKeyYKZGDAPRHLKIRV-HNCPNWQESA-N
MW538.03 g/mol
LogP5.26
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;formaldehyde

(Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide;formaldehyde (PubChem CID 155686736) has the molecular formula C24H36ClF4N5O2 and a molecular weight of 538.03 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;formaldehyde.

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;formaldehyde
PubChem CID155686736
Molecular FormulaC24H36ClF4N5O2
Molecular Weight538.03 g/mol
Exact Mass537.25
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;formaldehyde
SMILESC=NC(=N\C(C)c1cc(N)cc(C(F)(F)F)c1F)/C(CC)=C(/CCCCOCCNC)NCCl.C=O
InChIInChI=1S/C23H34ClF4N5O.CH2O/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;1-2/h12-13,15,30,32H,4-11,14,29H2,1-3H3;1H2/b20-17-,33-22-;
InChIKeyYKZGDAPRHLKIRV-HNCPNWQESA-N
XLogP5.26
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.03
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;2,2-dimethylpropanal;ethane
CID 155687091
acetaldehyde;(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide;ethane
CID 155687505
(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'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide
CID 155686737

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;formaldehyde?
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;formaldehyde (CID 155686736) is (Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide;formaldehyde.
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;formaldehyde?
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;formaldehyde is C=NC(=N\C(C)c1cc(N)cc(C(F)(F)F)c1F)/C(CC)=C(/CCCCOCCNC)NCCl.C=O.
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;formaldehyde?
The InChIKey is YKZGDAPRHLKIRV-HNCPNWQESA-N. The full InChI is InChI=1S/C23H34ClF4N5O.CH2O/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;1-2/h12-13,15,30,32H,4-11,14,29H2,1-3H3;1H2/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;formaldehyde?
(Z)-N'-[1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(chloromethylamino)-2-ethyl-7-[2-(methylamino)ethoxy]-N-methylidenehept-2-enimidamide;formaldehyde has a molecular weight of 538.03 g/mol, XLogP of 5.26, 14 rotatable bonds, 3 hydrogen bond donors, and 6 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;formaldehyde is sourced from PubChem (CID 155686736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).