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

C20H30ClN3O3 — CID 72711725

IUPAC2-[4-[2-(4-ethylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCCc1ccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)cc1.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-2-16-7-9-17(10-8-16)26-15-12-21-11-3-4-13-23-19(24)18-6-5-14-22(18)20(23)25;/h7-10,18,21H,2-6,11-15H2,1H3;1H
InChIKeyYQFQKWFFGQSLOD-UHFFFAOYSA-N
MW395.93 g/mol
LogP2.85
Rot. Bonds10

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

2-[4-[2-(4-ethylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 72711725) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is 2-[4-[2-(4-ethylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-(4-ethylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID72711725
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Name2-[4-[2-(4-ethylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCCc1ccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)cc1.Cl
InChIInChI=1S/C20H29N3O3.ClH/c1-2-16-7-9-17(10-8-16)26-15-12-21-11-3-4-13-23-19(24)18-6-5-14-22(18)20(23)25;/h7-10,18,21H,2-6,11-15H2,1H3;1H
InChIKeyYQFQKWFFGQSLOD-UHFFFAOYSA-N
XLogP2.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 52.85
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-ethylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-[2-(4-ethylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (CID 72711725) is 2-[4-[2-(4-ethylphenoxy)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-ethylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-[2-(4-ethylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is CCc1ccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)cc1.Cl.
What is the InChIKey of 2-[4-[2-(4-ethylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is YQFQKWFFGQSLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3.ClH/c1-2-16-7-9-17(10-8-16)26-15-12-21-11-3-4-13-23-19(24)18-6-5-14-22(18)20(23)25;/h7-10,18,21H,2-6,11-15H2,1H3;1H.
What are the key properties of 2-[4-[2-(4-ethylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[4-[2-(4-ethylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 395.93 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-ethylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 72711725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).