1-[(Z)-1-aminooxy-2-(benzylamino)ethenyl]-3-[3-(trifluoromethyl)phenyl]urea;ethane

C19H23F3N4O2 — CID 170599892

IUPAC1-[(Z)-1-aminooxy-2-(benzylamino)ethenyl]-3-[3-(trifluoromethyl)phenyl]urea;ethane
SMILESCC.NO/C(=C\NCc1ccccc1)NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N4O2.C2H6/c18-17(19,20)13-7-4-8-14(9-13)23-16(25)24-15(26-21)11-22-10-12-5-2-1-3-6-12;1-2/h1-9,11,22H,10,21H2,(H2,23,24,25);1-2H3/b15-11-;
InChIKeyHAEDKYZVBNCQHX-PNCOJPCNSA-N
MW396.41 g/mol
LogP4.33
Rot. Bonds6

About 1-[(Z)-1-aminooxy-2-(benzylamino)ethenyl]-3-[3-(trifluoromethyl)phenyl]urea;ethane

1-[(Z)-1-aminooxy-2-(benzylamino)ethenyl]-3-[3-(trifluoromethyl)phenyl]urea;ethane (PubChem CID 170599892) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 1-[(Z)-1-aminooxy-2-(benzylamino)ethenyl]-3-[3-(trifluoromethyl)phenyl]urea;ethane.

Molecular Properties

Compound Name1-[(Z)-1-aminooxy-2-(benzylamino)ethenyl]-3-[3-(trifluoromethyl)phenyl]urea;ethane
PubChem CID170599892
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Name1-[(Z)-1-aminooxy-2-(benzylamino)ethenyl]-3-[3-(trifluoromethyl)phenyl]urea;ethane
SMILESCC.NO/C(=C\NCc1ccccc1)NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N4O2.C2H6/c18-17(19,20)13-7-4-8-14(9-13)23-16(25)24-15(26-21)11-22-10-12-5-2-1-3-6-12;1-2/h1-9,11,22H,10,21H2,(H2,23,24,25);1-2H3/b15-11-;
InChIKeyHAEDKYZVBNCQHX-PNCOJPCNSA-N
XLogP4.33
TPSA88.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-1-aminooxy-2-(1-phenylpropan-2-ylamino)ethenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 170397540
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
2-(benzylamino)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 143812928
1-N-benzyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109046746
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
1-anilino-3-[3-(trifluoromethyl)phenyl]urea
CID 4549363
tert-butyl N-[3-[[(Z)-1-aminooxy-2-[[4-(2-methoxy-4-methylpyrimidin-5-yl)phenyl]methylamino]ethenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
CID 177043693
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
4-phenyl-N-[3-(trifluoromethyl)phenyl]but-2-enamide
CID 57294519
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-aminooxy-2-(benzylamino)ethenyl]-3-[3-(trifluoromethyl)phenyl]urea;ethane?
The IUPAC name of 1-[(Z)-1-aminooxy-2-(benzylamino)ethenyl]-3-[3-(trifluoromethyl)phenyl]urea;ethane (CID 170599892) is 1-[(Z)-1-aminooxy-2-(benzylamino)ethenyl]-3-[3-(trifluoromethyl)phenyl]urea;ethane.
What is the SMILES notation for 1-[(Z)-1-aminooxy-2-(benzylamino)ethenyl]-3-[3-(trifluoromethyl)phenyl]urea;ethane?
The canonical SMILES for 1-[(Z)-1-aminooxy-2-(benzylamino)ethenyl]-3-[3-(trifluoromethyl)phenyl]urea;ethane is CC.NO/C(=C\NCc1ccccc1)NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(Z)-1-aminooxy-2-(benzylamino)ethenyl]-3-[3-(trifluoromethyl)phenyl]urea;ethane?
The InChIKey is HAEDKYZVBNCQHX-PNCOJPCNSA-N. The full InChI is InChI=1S/C17H17F3N4O2.C2H6/c18-17(19,20)13-7-4-8-14(9-13)23-16(25)24-15(26-21)11-22-10-12-5-2-1-3-6-12;1-2/h1-9,11,22H,10,21H2,(H2,23,24,25);1-2H3/b15-11-;.
What are the key properties of 1-[(Z)-1-aminooxy-2-(benzylamino)ethenyl]-3-[3-(trifluoromethyl)phenyl]urea;ethane?
1-[(Z)-1-aminooxy-2-(benzylamino)ethenyl]-3-[3-(trifluoromethyl)phenyl]urea;ethane has a molecular weight of 396.41 g/mol, XLogP of 4.33, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-aminooxy-2-(benzylamino)ethenyl]-3-[3-(trifluoromethyl)phenyl]urea;ethane is sourced from PubChem (CID 170599892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).