(Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide

C19H26ClF3N4 — CID 155687589

IUPAC(Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide
SMILESC=NC(=N\C(CC)c1cc(N)cc(C(F)(F)F)c1)/C(CC)=C(/CC)NCCl
InChIInChI=1S/C19H26ClF3N4/c1-5-15(17(7-3)26-11-20)18(25-4)27-16(6-2)12-8-13(19(21,22)23)10-14(24)9-12/h8-10,16,26H,4-7,11,24H2,1-3H3/b17-15-,27-18-
InChIKeyLSCYNEYKRCSRRA-RBONSLGWSA-N
MW402.89 g/mol
LogP5.70
Rot. Bonds8

About (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide

(Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide (PubChem CID 155687589) has the molecular formula C19H26ClF3N4 and a molecular weight of 402.89 g/mol. Its IUPAC name is (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide.

Molecular Properties

Compound Name(Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide
PubChem CID155687589
Molecular FormulaC19H26ClF3N4
Molecular Weight402.89 g/mol
Exact Mass402.18
IUPAC Name(Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide
SMILESC=NC(=N\C(CC)c1cc(N)cc(C(F)(F)F)c1)/C(CC)=C(/CC)NCCl
InChIInChI=1S/C19H26ClF3N4/c1-5-15(17(7-3)26-11-20)18(25-4)27-16(6-2)12-8-13(19(21,22)23)10-14(24)9-12/h8-10,16,26H,4-7,11,24H2,1-3H3/b17-15-,27-18-
InChIKeyLSCYNEYKRCSRRA-RBONSLGWSA-N
XLogP5.70
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.89
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[3-Piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine
CID 134817550
3-[4-(Methylamino)butyl]-5-(trifluoromethyl)aniline
CID 142663820
(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
(2Z)-2-[(5-aminopentylamino)methyl]-3-(chloromethylamino)-N'-[[2-fluoro-3-(1-fluoroethyl)phenyl]methyl]-N-methylidenehexa-2,5-dienimidamide
CID 155687913
3-(aminomethyl)-N-methyl-5-(trifluoromethyl)aniline;(Z)-N-(chloromethyl)-1-[4-(methylideneamino)-1-sulfanyl-3,6-dihydro-2H-pyridin-5-yl]ethanimine;N-propylpropan-1-amine
CID 155688174
(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
3,3-difluoro-2-[3-(methylamino)phenyl]-4,5-dihydro-2H-pyridin-6-amine
CID 166736794
ethane;3-[(1R)-1-(methylamino)ethyl]-5-(trifluoromethyl)aniline
CID 168232247
N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(1-ethylpiperidin-4-yl)-7-methylpyrimido[4,5-d]pyridazin-4-amine
CID 170156145
7-(methylamino)-N-methylidene-N'-propyl-2-[[3-(trifluoromethyl)anilino]methylidene]hept-3-ynimidamide
CID 173733464
N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-[(2,2-difluorocyclopropyl)methylamino]-1-methyl-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 173818736

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide?
The IUPAC name of (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide (CID 155687589) is (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide.
What is the SMILES notation for (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide?
The canonical SMILES for (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide is C=NC(=N\C(CC)c1cc(N)cc(C(F)(F)F)c1)/C(CC)=C(/CC)NCCl.
What is the InChIKey of (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide?
The InChIKey is LSCYNEYKRCSRRA-RBONSLGWSA-N. The full InChI is InChI=1S/C19H26ClF3N4/c1-5-15(17(7-3)26-11-20)18(25-4)27-16(6-2)12-8-13(19(21,22)23)10-14(24)9-12/h8-10,16,26H,4-7,11,24H2,1-3H3/b17-15-,27-18-.
What are the key properties of (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide?
(Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide has a molecular weight of 402.89 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide is sourced from PubChem (CID 155687589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).