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

C20H30ClN3O4 — CID 73350911

IUPAC2-[4-[2-(2-ethoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCCOc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIInChI=1S/C20H29N3O4.ClH/c1-2-26-17-9-3-4-10-18(17)27-15-12-21-11-5-6-13-23-19(24)16-8-7-14-22(16)20(23)25;/h3-4,9-10,16,21H,2,5-8,11-15H2,1H3;1H
InChIKeyUKDBEMZEQWQRIP-UHFFFAOYSA-N
MW411.93 g/mol
LogP2.68
Rot. Bonds11

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

2-[4-[2-(2-ethoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 73350911) has the molecular formula C20H30ClN3O4 and a molecular weight of 411.93 g/mol. Its IUPAC name is 2-[4-[2-(2-ethoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-(2-ethoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID73350911
Molecular FormulaC20H30ClN3O4
Molecular Weight411.93 g/mol
Exact Mass411.19
IUPAC Name2-[4-[2-(2-ethoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCCOc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIInChI=1S/C20H29N3O4.ClH/c1-2-26-17-9-3-4-10-18(17)27-15-12-21-11-5-6-13-23-19(24)16-8-7-14-22(16)20(23)25;/h3-4,9-10,16,21H,2,5-8,11-15H2,1H3;1H
InChIKeyUKDBEMZEQWQRIP-UHFFFAOYSA-N
XLogP2.68
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(2-ethoxyphenoxy)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-(2-ethoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-[2-(2-ethoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (CID 73350911) is 2-[4-[2-(2-ethoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-[2-(2-ethoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-[2-(2-ethoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is CCOc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl.
What is the InChIKey of 2-[4-[2-(2-ethoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is UKDBEMZEQWQRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4.ClH/c1-2-26-17-9-3-4-10-18(17)27-15-12-21-11-5-6-13-23-19(24)16-8-7-14-22(16)20(23)25;/h3-4,9-10,16,21H,2,5-8,11-15H2,1H3;1H.
What are the key properties of 2-[4-[2-(2-ethoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[4-[2-(2-ethoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 411.93 g/mol, XLogP of 2.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-ethoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 73350911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).