3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

C22H31F3N4O2 — CID 178148886

IUPAC3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
SMILES[H]/N=C(/CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(O)cc1)C(=CCCC)CCCC
InChIInChI=1S/C22H31F3N4O2/c1-3-5-7-16(8-6-4-2)19(26)15-28-21(31)29(14-13-22(23,24)25)20(27)17-9-11-18(30)12-10-17/h7,9-12,26-27,30H,3-6,8,13-15H2,1-2H3,(H,28,31)/b16-7?,26-19-,27-20+
InChIKeyISFSUIBWMGWIPT-PYWDOBQTSA-N
MW440.51 g/mol
LogP5.62
Rot. Bonds11

About 3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea

3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (PubChem CID 178148886) has the molecular formula C22H31F3N4O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
PubChem CID178148886
Molecular FormulaC22H31F3N4O2
Molecular Weight440.51 g/mol
Exact Mass440.24
IUPAC Name3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea
SMILES[H]/N=C(/CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(O)cc1)C(=CCCC)CCCC
InChIInChI=1S/C22H31F3N4O2/c1-3-5-7-16(8-6-4-2)19(26)15-28-21(31)29(14-13-22(23,24)25)20(27)17-9-11-18(30)12-10-17/h7,9-12,26-27,30H,3-6,8,13-15H2,1-2H3,(H,28,31)/b16-7?,26-19-,27-20+
InChIKeyISFSUIBWMGWIPT-PYWDOBQTSA-N
XLogP5.62
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea (CID 178148886) is 3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is [H]/N=C(/CNC(=O)N(CCC(F)(F)F)/C(=N/[H])c1ccc(O)cc1)C(=CCCC)CCCC.
What is the InChIKey of 3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is ISFSUIBWMGWIPT-PYWDOBQTSA-N. The full InChI is InChI=1S/C22H31F3N4O2/c1-3-5-7-16(8-6-4-2)19(26)15-28-21(31)29(14-13-22(23,24)25)20(27)17-9-11-18(30)12-10-17/h7,9-12,26-27,30H,3-6,8,13-15H2,1-2H3,(H,28,31)/b16-7?,26-19-,27-20+.
What are the key properties of 3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea?
3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 440.51 g/mol, XLogP of 5.62, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyl-2-iminohept-3-enyl)-1-(4-hydroxybenzenecarboximidoyl)-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 178148886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).