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

C24H38ClF3N4O — CID 155687091

IUPAC(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;2,2-dimethylpropanal;ethane
SMILESC=NC(=N\Cc1cc(N)cc(C(F)(F)F)c1)/C(CC)=C(/CC)NCCl.CC.CC(C)(C)C=O
InChIInChI=1S/C17H22ClF3N4.C5H10O.C2H6/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;1-5(2,3)4-6;1-2/h6-8,25H,3-5,9-10,22H2,1-2H3;4H,1-3H3;1-2H3/b15-14-,24-16-;;
InChIKeyPISUGQZQMLEOKF-ZHISAHMVSA-N
MW491.04 g/mol
LogP7.00
Rot. Bonds7

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

(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;2,2-dimethylpropanal;ethane (PubChem CID 155687091) has the molecular formula C24H38ClF3N4O and a molecular weight of 491.04 g/mol. Its IUPAC name is (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;2,2-dimethylpropanal;ethane.

Molecular Properties

Compound Name(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;2,2-dimethylpropanal;ethane
PubChem CID155687091
Molecular FormulaC24H38ClF3N4O
Molecular Weight491.04 g/mol
Exact Mass490.27
IUPAC Name(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;2,2-dimethylpropanal;ethane
SMILESC=NC(=N\Cc1cc(N)cc(C(F)(F)F)c1)/C(CC)=C(/CC)NCCl.CC.CC(C)(C)C=O
InChIInChI=1S/C17H22ClF3N4.C5H10O.C2H6/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;1-5(2,3)4-6;1-2/h6-8,25H,3-5,9-10,22H2,1-2H3;4H,1-3H3;1-2H3/b15-14-,24-16-;;
InChIKeyPISUGQZQMLEOKF-ZHISAHMVSA-N
XLogP7.00
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.04
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;2,2-dimethylpropanal;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;piperidine-4-carbaldehyde
CID 155686676
(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)-3-(chloromethylamino)-2-ethyl-N-methylidenehex-2-enimidamide;2-(1-methylpyrrolidin-3-yl)acetaldehyde;3-methyl-5-(trifluoromethyl)aniline
CID 155686871
(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'-[[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
(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide
CID 155686677
(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
(Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide
CID 155687589
(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidene-6-oxohept-2-enimidamide
CID 162763141
(Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;ethane;3-methyl-1-propoxybutane;propanal
CID 155687469
acetaldehyde;(Z)-3-(chloromethylamino)-2-ethyl-N'-[[2-fluoro-3-(2-fluoropropan-2-yl)phenyl]methyl]-N-methylideneundec-2-enimidamide;ethane
CID 162762222

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;2,2-dimethylpropanal;ethane?
The IUPAC name of (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;2,2-dimethylpropanal;ethane (CID 155687091) is (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;2,2-dimethylpropanal;ethane.
What is the SMILES notation for (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;2,2-dimethylpropanal;ethane?
The canonical SMILES for (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;2,2-dimethylpropanal;ethane is C=NC(=N\Cc1cc(N)cc(C(F)(F)F)c1)/C(CC)=C(/CC)NCCl.CC.CC(C)(C)C=O.
What is the InChIKey of (Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;2,2-dimethylpropanal;ethane?
The InChIKey is PISUGQZQMLEOKF-ZHISAHMVSA-N. The full InChI is InChI=1S/C17H22ClF3N4.C5H10O.C2H6/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;1-5(2,3)4-6;1-2/h6-8,25H,3-5,9-10,22H2,1-2H3;4H,1-3H3;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;2,2-dimethylpropanal;ethane?
(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;2,2-dimethylpropanal;ethane has a molecular weight of 491.04 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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;2,2-dimethylpropanal;ethane is sourced from PubChem (CID 155687091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).