(Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;ethane;3-methyl-1-propoxybutane;propanal

C30H51ClF3N3O2 — CID 155687469

IUPAC(Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;ethane;3-methyl-1-propoxybutane;propanal
SMILESC=NC(=N\Cc1cccc(C(F)F)c1F)/C(CC)=C(/CC)NCCl.CC.CCC=O.CCCOCCC(C)C
InChIInChI=1S/C17H21ClF3N3.C8H18O.C3H6O.C2H6/c1-4-12(14(5-2)24-10-18)17(22-3)23-9-11-7-6-8-13(15(11)19)16(20)21;1-4-6-9-7-5-8(2)3;1-2-3-4;1-2/h6-8,16,24H,3-5,9-10H2,1-2H3;8H,4-7H2,1-3H3;3H,2H2,1H3;1-2H3/b14-12-,23-17-;;;
InChIKeyLSKNTBDKQGOFIM-LASVELMLSA-N
MW578.20 g/mol
LogP9.30
Rot. Bonds14

About (Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;ethane;3-methyl-1-propoxybutane;propanal

(Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;ethane;3-methyl-1-propoxybutane;propanal (PubChem CID 155687469) has the molecular formula C30H51ClF3N3O2 and a molecular weight of 578.20 g/mol. Its IUPAC name is (Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;ethane;3-methyl-1-propoxybutane;propanal.

Molecular Properties

Compound Name(Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;ethane;3-methyl-1-propoxybutane;propanal
PubChem CID155687469
Molecular FormulaC30H51ClF3N3O2
Molecular Weight578.20 g/mol
Exact Mass577.36
IUPAC Name(Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;ethane;3-methyl-1-propoxybutane;propanal
SMILESC=NC(=N\Cc1cccc(C(F)F)c1F)/C(CC)=C(/CC)NCCl.CC.CCC=O.CCCOCCC(C)C
InChIInChI=1S/C17H21ClF3N3.C8H18O.C3H6O.C2H6/c1-4-12(14(5-2)24-10-18)17(22-3)23-9-11-7-6-8-13(15(11)19)16(20)21;1-4-6-9-7-5-8(2)3;1-2-3-4;1-2/h6-8,16,24H,3-5,9-10H2,1-2H3;8H,4-7H2,1-3H3;3H,2H2,1H3;1-2H3/b14-12-,23-17-;;;
InChIKeyLSKNTBDKQGOFIM-LASVELMLSA-N
XLogP9.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.20
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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;N-[2-[3-[(Z)-N-(chloromethyl)-C-methylcarbonimidoyl]-4-(methylideneamino)-2,5-dihydropyrrol-1-yl]ethyl]-2-methylpropan-1-amine;[3-(trifluoromethyl)phenyl]methanamine
CID 155687169
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-(chloromethyl)-2-ethyl-N'-[(2-fluorophenyl)methyl]-3-(methylideneamino)pent-2-enimidamide;ethane;propanal;1-propoxypropane;1,1,1-trifluoroethane
CID 155687524
(Z)-N'-[1-[3-amino-5-(trifluoromethyl)phenyl]propyl]-3-(chloromethylamino)-2-ethyl-N-methylidenepent-2-enimidamide;ethane;formaldehyde;1-propoxypropane
CID 155687588
(Z)-3-(chloromethylamino)-N'-[[3-[difluoro(oxolan-2-yl)methyl]phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;5-propoxypentan-2-one
CID 155687686
(Z)-N-(chloromethyl)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-3-(methylideneamino)hex-2-enimidamide;ethane;2-methoxy-5-methyl-2-propylheptanal;1,1,1-trifluoropropane
CID 155687858
(Z)-3-(chloromethylamino)-2-ethyl-N-methylidene-N'-[[3-(trifluoromethyl)phenyl]methyl]hept-2-enimidamide;1-morpholin-3-ylethanone
CID 162762545
(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoropropyl)phenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;1-(4-methyloxan-4-yl)ethanone
CID 162762920
4-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-1-(3-ethyl-2-methyl-7-oxoheptyl)-N-methylidene-2,5-dihydropyrrole-3-carboximidamide
CID 155686779
(Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide
CID 155687470
(Z)-3-(chloromethylamino)-N'-[[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidene-7-propoxyhept-2-enimidamide
CID 155687506

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;ethane;3-methyl-1-propoxybutane;propanal?
The IUPAC name of (Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;ethane;3-methyl-1-propoxybutane;propanal (CID 155687469) is (Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;ethane;3-methyl-1-propoxybutane;propanal.
What is the SMILES notation for (Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;ethane;3-methyl-1-propoxybutane;propanal?
The canonical SMILES for (Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;ethane;3-methyl-1-propoxybutane;propanal is C=NC(=N\Cc1cccc(C(F)F)c1F)/C(CC)=C(/CC)NCCl.CC.CCC=O.CCCOCCC(C)C.
What is the InChIKey of (Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;ethane;3-methyl-1-propoxybutane;propanal?
The InChIKey is LSKNTBDKQGOFIM-LASVELMLSA-N. The full InChI is InChI=1S/C17H21ClF3N3.C8H18O.C3H6O.C2H6/c1-4-12(14(5-2)24-10-18)17(22-3)23-9-11-7-6-8-13(15(11)19)16(20)21;1-4-6-9-7-5-8(2)3;1-2-3-4;1-2/h6-8,16,24H,3-5,9-10H2,1-2H3;8H,4-7H2,1-3H3;3H,2H2,1H3;1-2H3/b14-12-,23-17-;;;.
What are the key properties of (Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;ethane;3-methyl-1-propoxybutane;propanal?
(Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;ethane;3-methyl-1-propoxybutane;propanal has a molecular weight of 578.20 g/mol, XLogP of 9.30, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(chloromethylamino)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-N-methylidenepent-2-enimidamide;ethane;3-methyl-1-propoxybutane;propanal is sourced from PubChem (CID 155687469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).