(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

C29H46ClF6N5O — CID 162763140

IUPAC(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
SMILESC=NC(=N\Cc1cc(N)cc(C(F)(F)F)c1)/C(CC)=C(/CCC(C)=O)NCCl.CC.CCCNC(CCC)C(F)(F)F
InChIInChI=1S/C19H24ClF3N4O.C8H16F3N.C2H6/c1-4-16(17(27-11-20)6-5-12(2)28)18(25-3)26-10-13-7-14(19(21,22)23)9-15(24)8-13;1-3-5-7(8(9,10)11)12-6-4-2;1-2/h7-9,27H,3-6,10-11,24H2,1-2H3;7,12H,3-6H2,1-2H3;1-2H3/b17-16-,26-18-;;
InChIKeyQJQNDCXXUOQGKV-MCJLYGRVSA-N
MW630.16 g/mol
LogP8.45
Rot. Bonds14

About (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

(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 (PubChem CID 162763140) has the molecular formula C29H46ClF6N5O and a molecular weight of 630.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162763140
Molecular FormulaC29H46ClF6N5O
Molecular Weight630.16 g/mol
Exact Mass629.33
IUPAC Name(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
SMILESC=NC(=N\Cc1cc(N)cc(C(F)(F)F)c1)/C(CC)=C(/CCC(C)=O)NCCl.CC.CCCNC(CCC)C(F)(F)F
InChIInChI=1S/C19H24ClF3N4O.C8H16F3N.C2H6/c1-4-16(17(27-11-20)6-5-12(2)28)18(25-3)26-10-13-7-14(19(21,22)23)9-15(24)8-13;1-3-5-7(8(9,10)11)12-6-4-2;1-2/h7-9,27H,3-6,10-11,24H2,1-2H3;7,12H,3-6H2,1-2H3;1-2H3/b17-16-,26-18-;;
InChIKeyQJQNDCXXUOQGKV-MCJLYGRVSA-N
XLogP8.45
TPSA91.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.16
LogP ≤ 58.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze (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 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)-3-(chloromethylamino)-2-ethyl-N-methylidenehex-2-enimidamide;2-(1-methylpyrrolidin-3-yl)acetaldehyde;3-methyl-5-(trifluoromethyl)aniline
CID 155686871
(Z)-N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;2,2-dimethylpropanal;ethane
CID 155687091
N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-1-(cyclobutanecarbonyl)-4-(methylideneamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 155687415
(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-methylidenepent-2-enimidamide
CID 155686677
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=NC(=N\Cc1cc(N)cc(C(F)(F)F)c1)/C(CC)=C(/CCC(C)=O)NCCl.CC.CCCNC(CCC)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is QJQNDCXXUOQGKV-MCJLYGRVSA-N. The full InChI is InChI=1S/C19H24ClF3N4O.C8H16F3N.C2H6/c1-4-16(17(27-11-20)6-5-12(2)28)18(25-3)26-10-13-7-14(19(21,22)23)9-15(24)8-13;1-3-5-7(8(9,10)11)12-6-4-2;1-2/h7-9,27H,3-6,10-11,24H2,1-2H3;7,12H,3-6H2,1-2H3;1-2H3/b17-16-,26-18-;;.
What are the key properties of (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?
(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 has a molecular weight of 630.16 g/mol, XLogP of 8.45, 14 rotatable bonds, 3 hydrogen bond donors, and 5 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-methylidene-6-oxohept-2-enimidamide;ethane;1,1,1-trifluoro-N-propylpentan-2-amine is sourced from PubChem (CID 162763140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).