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

C24H30ClN3O3 — CID 73352400

IUPAC2-[4-[2-(2-phenylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C24H29N3O3.ClH/c28-23-21-12-8-17-26(21)24(29)27(23)16-7-6-14-25-15-18-30-22-13-5-4-11-20(22)19-9-2-1-3-10-19;/h1-5,9-11,13,21,25H,6-8,12,14-18H2;1H
InChIKeyQAUBCKFEHFKFGG-UHFFFAOYSA-N
MW443.98 g/mol
LogP3.95
Rot. Bonds10

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

2-[4-[2-(2-phenylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 73352400) has the molecular formula C24H30ClN3O3 and a molecular weight of 443.98 g/mol. Its IUPAC name is 2-[4-[2-(2-phenylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-(2-phenylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID73352400
Molecular FormulaC24H30ClN3O3
Molecular Weight443.98 g/mol
Exact Mass443.20
IUPAC Name2-[4-[2-(2-phenylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C24H29N3O3.ClH/c28-23-21-12-8-17-26(21)24(29)27(23)16-7-6-14-25-15-18-30-22-13-5-4-11-20(22)19-9-2-1-3-10-19;/h1-5,9-11,13,21,25H,6-8,12,14-18H2;1H
InChIKeyQAUBCKFEHFKFGG-UHFFFAOYSA-N
XLogP3.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 53.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-phenylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-[2-(2-phenylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (CID 73352400) is 2-[4-[2-(2-phenylphenoxy)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-phenylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-[2-(2-phenylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccccc1-c1ccccc1.
What is the InChIKey of 2-[4-[2-(2-phenylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is QAUBCKFEHFKFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3.ClH/c28-23-21-12-8-17-26(21)24(29)27(23)16-7-6-14-25-15-18-30-22-13-5-4-11-20(22)19-9-2-1-3-10-19;/h1-5,9-11,13,21,25H,6-8,12,14-18H2;1H.
What are the key properties of 2-[4-[2-(2-phenylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[4-[2-(2-phenylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 443.98 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-phenylphenoxy)ethylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 73352400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).