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

C19H27ClFN3O4 — CID 72711729

IUPAC2-[4-[2-(4-fluoro-2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCOc1cc(F)ccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIInChI=1S/C19H26FN3O4.ClH/c1-26-17-13-14(20)6-7-16(17)27-12-9-21-8-2-3-10-23-18(24)15-5-4-11-22(15)19(23)25;/h6-7,13,15,21H,2-5,8-12H2,1H3;1H
InChIKeySIBBDFIHDKKKMW-UHFFFAOYSA-N
MW415.89 g/mol
LogP2.43
Rot. Bonds10

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

2-[4-[2-(4-fluoro-2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 72711729) has the molecular formula C19H27ClFN3O4 and a molecular weight of 415.89 g/mol. Its IUPAC name is 2-[4-[2-(4-fluoro-2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-(4-fluoro-2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID72711729
Molecular FormulaC19H27ClFN3O4
Molecular Weight415.89 g/mol
Exact Mass415.17
IUPAC Name2-[4-[2-(4-fluoro-2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCOc1cc(F)ccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIInChI=1S/C19H26FN3O4.ClH/c1-26-17-13-14(20)6-7-16(17)27-12-9-21-8-2-3-10-23-18(24)15-5-4-11-22(15)19(23)25;/h6-7,13,15,21H,2-5,8-12H2,1H3;1H
InChIKeySIBBDFIHDKKKMW-UHFFFAOYSA-N
XLogP2.43
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 52.43
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-(4-fluoro-2-methoxyphenoxy)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-fluoro-2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-[2-(4-fluoro-2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (CID 72711729) is 2-[4-[2-(4-fluoro-2-methoxyphenoxy)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-fluoro-2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-[2-(4-fluoro-2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is COc1cc(F)ccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl.
What is the InChIKey of 2-[4-[2-(4-fluoro-2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is SIBBDFIHDKKKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O4.ClH/c1-26-17-13-14(20)6-7-16(17)27-12-9-21-8-2-3-10-23-18(24)15-5-4-11-22(15)19(23)25;/h6-7,13,15,21H,2-5,8-12H2,1H3;1H.
What are the key properties of 2-[4-[2-(4-fluoro-2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[4-[2-(4-fluoro-2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 415.89 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-fluoro-2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 72711729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).