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

C18H26ClN3O2 — CID 56850510

IUPAC2-[4-(2-phenylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CCCCNCCc1ccccc1
InChIInChI=1S/C18H25N3O2.ClH/c22-17-16-9-6-14-20(16)18(23)21(17)13-5-4-11-19-12-10-15-7-2-1-3-8-15;/h1-3,7-8,16,19H,4-6,9-14H2;1H
InChIKeyLYRSUMJLFFTGBZ-UHFFFAOYSA-N
MW351.88 g/mol
LogP2.45
Rot. Bonds8

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

2-[4-(2-phenylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 56850510) has the molecular formula C18H26ClN3O2 and a molecular weight of 351.88 g/mol. Its IUPAC name is 2-[4-(2-phenylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-(2-phenylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID56850510
Molecular FormulaC18H26ClN3O2
Molecular Weight351.88 g/mol
Exact Mass351.17
IUPAC Name2-[4-(2-phenylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CCCCNCCc1ccccc1
InChIInChI=1S/C18H25N3O2.ClH/c22-17-16-9-6-14-20(16)18(23)21(17)13-5-4-11-19-12-10-15-7-2-1-3-8-15;/h1-3,7-8,16,19H,4-6,9-14H2;1H
InChIKeyLYRSUMJLFFTGBZ-UHFFFAOYSA-N
XLogP2.45
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-(2-phenylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (CID 56850510) is 2-[4-(2-phenylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-(2-phenylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-(2-phenylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is Cl.O=C1C2CCCN2C(=O)N1CCCCNCCc1ccccc1.
What is the InChIKey of 2-[4-(2-phenylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is LYRSUMJLFFTGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2.ClH/c22-17-16-9-6-14-20(16)18(23)21(17)13-5-4-11-19-12-10-15-7-2-1-3-8-15;/h1-3,7-8,16,19H,4-6,9-14H2;1H.
What are the key properties of 2-[4-(2-phenylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[4-(2-phenylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 351.88 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenylethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 56850510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).