2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride

C19H25ClF3N3O3 — CID 73346303

IUPAC2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H24F3N3O3.ClH/c20-19(21,22)14-5-3-6-15(13-14)28-12-9-23-8-1-2-10-25-17(26)16-7-4-11-24(16)18(25)27;/h3,5-6,13,16,23H,1-2,4,7-12H2;1H
InChIKeyJTVACEIHSADVQM-UHFFFAOYSA-N
MW435.87 g/mol
LogP3.30
Rot. Bonds9

About 2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride

2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 73346303) has the molecular formula C19H25ClF3N3O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is 2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID73346303
Molecular FormulaC19H25ClF3N3O3
Molecular Weight435.87 g/mol
Exact Mass435.15
IUPAC Name2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H24F3N3O3.ClH/c20-19(21,22)14-5-3-6-15(13-14)28-12-9-23-8-1-2-10-25-17(26)16-7-4-11-24(16)18(25)27;/h3,5-6,13,16,23H,1-2,4,7-12H2;1H
InChIKeyJTVACEIHSADVQM-UHFFFAOYSA-N
XLogP3.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (CID 73346303) is 2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is JTVACEIHSADVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O3.ClH/c20-19(21,22)14-5-3-6-15(13-14)28-12-9-23-8-1-2-10-25-17(26)16-7-4-11-24(16)18(25)27;/h3,5-6,13,16,23H,1-2,4,7-12H2;1H.
What are the key properties of 2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 435.87 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(trifluoromethyl)phenoxy]ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 73346303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).