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

C18H25BrClN3O3 — CID 72711730

IUPAC2-[4-[2-(4-bromophenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccc(Br)cc1
InChIInChI=1S/C18H24BrN3O3.ClH/c19-14-5-7-15(8-6-14)25-13-10-20-9-1-2-11-22-17(23)16-4-3-12-21(16)18(22)24;/h5-8,16,20H,1-4,9-13H2;1H
InChIKeyGJCKTUGXSWLKFK-UHFFFAOYSA-N
MW446.77 g/mol
LogP3.05
Rot. Bonds9

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

2-[4-[2-(4-bromophenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 72711730) has the molecular formula C18H25BrClN3O3 and a molecular weight of 446.77 g/mol. Its IUPAC name is 2-[4-[2-(4-bromophenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-(4-bromophenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID72711730
Molecular FormulaC18H25BrClN3O3
Molecular Weight446.77 g/mol
Exact Mass445.08
IUPAC Name2-[4-[2-(4-bromophenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccc(Br)cc1
InChIInChI=1S/C18H24BrN3O3.ClH/c19-14-5-7-15(8-6-14)25-13-10-20-9-1-2-11-22-17(23)16-4-3-12-21(16)18(22)24;/h5-8,16,20H,1-4,9-13H2;1H
InChIKeyGJCKTUGXSWLKFK-UHFFFAOYSA-N
XLogP3.05
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.77
LogP ≤ 53.05
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-(4-bromophenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-[2-(4-bromophenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (CID 72711730) is 2-[4-[2-(4-bromophenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-[2-(4-bromophenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-[2-(4-bromophenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccc(Br)cc1.
What is the InChIKey of 2-[4-[2-(4-bromophenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is GJCKTUGXSWLKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O3.ClH/c19-14-5-7-15(8-6-14)25-13-10-20-9-1-2-11-22-17(23)16-4-3-12-21(16)18(22)24;/h5-8,16,20H,1-4,9-13H2;1H.
What are the key properties of 2-[4-[2-(4-bromophenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[4-[2-(4-bromophenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 446.77 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-bromophenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 72711730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).