N-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine

C21H21F3N4O2 — CID 57081430

IUPACN-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(NOCc1ccccc1C(=NOC)C1=NCCN1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4O2/c1-14(15-7-5-8-17(12-15)21(22,23)24)27-30-13-16-6-3-4-9-18(16)19(28-29-2)20-25-10-11-26-20/h3-9,12,27H,1,10-11,13H2,2H3,(H,25,26)
InChIKeyUNNXVGSBFDXBGK-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.75
Rot. Bonds8

About N-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine

N-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine (PubChem CID 57081430) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine.

Molecular Properties

Compound NameN-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine
PubChem CID57081430
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC NameN-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(NOCc1ccccc1C(=NOC)C1=NCCN1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4O2/c1-14(15-7-5-8-17(12-15)21(22,23)24)27-30-13-16-6-3-4-9-18(16)19(28-29-2)20-25-10-11-26-20/h3-9,12,27H,1,10-11,13H2,2H3,(H,25,26)
InChIKeyUNNXVGSBFDXBGK-UHFFFAOYSA-N
XLogP3.75
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-nitrophenyl)methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine
CID 57304954
N-methoxy-1-[3-(trifluoromethyl)phenyl]ethenamine
CID 56978932
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate;2H-triazole
CID 174906541
2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide
CID 57300176
(2E)-2-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 172919111
methoxymethane;methyl 2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 142494403
2-[2-[[1-[3-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 91259662
[2-[N-methoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]methanol
CID 139855113
methyl (2Z)-2-methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylamino]oxymethyl]phenyl]acetate
CID 18433736
methyl (2Z)-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]acetate
CID 5472357
1-[3,5-bis(trifluoromethyl)phenyl]-N-phenylmethoxyethenamine
CID 57100784
2-[2-[[1-[3-[(E)-1-fluoro-2-phenylethenoxy]phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 173055897

Frequently Asked Questions

What is the IUPAC name of N-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine?
The IUPAC name of N-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine (CID 57081430) is N-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine.
What is the SMILES notation for N-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine?
The canonical SMILES for N-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine is C=C(NOCc1ccccc1C(=NOC)C1=NCCN1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine?
The InChIKey is UNNXVGSBFDXBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-14(15-7-5-8-17(12-15)21(22,23)24)27-30-13-16-6-3-4-9-18(16)19(28-29-2)20-25-10-11-26-20/h3-9,12,27H,1,10-11,13H2,2H3,(H,25,26).
What are the key properties of N-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine?
N-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine has a molecular weight of 418.42 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]-1-[3-(trifluoromethyl)phenyl]ethenamine is sourced from PubChem (CID 57081430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).