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

C19H28ClN3O4 — CID 73356945

IUPAC2-[4-[2-(2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCOc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIInChI=1S/C19H27N3O4.ClH/c1-25-16-8-2-3-9-17(16)26-14-11-20-10-4-5-12-22-18(23)15-7-6-13-21(15)19(22)24;/h2-3,8-9,15,20H,4-7,10-14H2,1H3;1H
InChIKeyCAAIELWTMXFJLF-UHFFFAOYSA-N
MW397.90 g/mol
LogP2.29
Rot. Bonds10

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

2-[4-[2-(2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 73356945) has the molecular formula C19H28ClN3O4 and a molecular weight of 397.90 g/mol. Its IUPAC name is 2-[4-[2-(2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-(2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID73356945
Molecular FormulaC19H28ClN3O4
Molecular Weight397.90 g/mol
Exact Mass397.18
IUPAC Name2-[4-[2-(2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCOc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIInChI=1S/C19H27N3O4.ClH/c1-25-16-8-2-3-9-17(16)26-14-11-20-10-4-5-12-22-18(23)15-7-6-13-21(15)19(22)24;/h2-3,8-9,15,20H,4-7,10-14H2,1H3;1H
InChIKeyCAAIELWTMXFJLF-UHFFFAOYSA-N
XLogP2.29
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 52.29
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-[2-(2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (CID 73356945) is 2-[4-[2-(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-(2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-[2-(2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is COc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl.
What is the InChIKey of 2-[4-[2-(2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is CAAIELWTMXFJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4.ClH/c1-25-16-8-2-3-9-17(16)26-14-11-20-10-4-5-12-22-18(23)15-7-6-13-21(15)19(22)24;/h2-3,8-9,15,20H,4-7,10-14H2,1H3;1H.
What are the key properties of 2-[4-[2-(2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[4-[2-(2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 397.90 g/mol, XLogP of 2.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methoxyphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 73356945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).