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

C17H22ClF3N4 — CID 155686677

IUPAC(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide
SMILESC=NC(=N\Cc1cc(N)cc(C(F)(F)F)c1)/C(CC)=C(/CC)NCCl
InChIInChI=1S/C17H22ClF3N4/c1-4-14(15(5-2)25-10-18)16(23-3)24-9-11-6-12(17(19,20)21)8-13(22)7-11/h6-8,25H,3-5,9-10,22H2,1-2H3/b15-14-,24-16-
InChIKeyMAPXWQHFSNGVOY-WOWINQAHSA-N
MW374.84 g/mol
LogP4.75
Rot. Bonds7

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

(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide (PubChem CID 155686677) has the molecular formula C17H22ClF3N4 and a molecular weight of 374.84 g/mol. Its IUPAC name is (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide.

Molecular Properties

Compound Name(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide
PubChem CID155686677
Molecular FormulaC17H22ClF3N4
Molecular Weight374.84 g/mol
Exact Mass374.15
IUPAC Name(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide
SMILESC=NC(=N\Cc1cc(N)cc(C(F)(F)F)c1)/C(CC)=C(/CC)NCCl
InChIInChI=1S/C17H22ClF3N4/c1-4-14(15(5-2)25-10-18)16(23-3)24-9-11-6-12(17(19,20)21)8-13(22)7-11/h6-8,25H,3-5,9-10,22H2,1-2H3/b15-14-,24-16-
InChIKeyMAPXWQHFSNGVOY-WOWINQAHSA-N
XLogP4.75
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 54.75
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;ethane;piperidine-4-carbaldehyde
CID 155686676
(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
N'-[(2E)-4-[3-(difluoromethyl)anilino]-3-methanimidoylpenta-2,4-dien-2-yl]ethanimidamide
CID 156237923
(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-[[(6-ethyl-2-methyl-7-propyl-4a,5-dihydro-1H-quinazolin-4-ylidene)amino]methyl]-5-(trifluoromethyl)aniline
CID 167137452
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

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide?
The IUPAC name of (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide (CID 155686677) is (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide.
What is the SMILES notation for (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide?
The canonical SMILES for (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide is C=NC(=N\Cc1cc(N)cc(C(F)(F)F)c1)/C(CC)=C(/CC)NCCl.
What is the InChIKey of (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide?
The InChIKey is MAPXWQHFSNGVOY-WOWINQAHSA-N. The full InChI is InChI=1S/C17H22ClF3N4/c1-4-14(15(5-2)25-10-18)16(23-3)24-9-11-6-12(17(19,20)21)8-13(22)7-11/h6-8,25H,3-5,9-10,22H2,1-2H3/b15-14-,24-16-.
What are the key properties of (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide?
(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide has a molecular weight of 374.84 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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-methylidenepent-2-enimidamide is sourced from PubChem (CID 155686677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).