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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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).