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

C17H24ClN3O2 — CID 56850508

IUPAC2-[4-(benzylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CCCCNCc1ccccc1
InChIInChI=1S/C17H23N3O2.ClH/c21-16-15-9-6-12-19(15)17(22)20(16)11-5-4-10-18-13-14-7-2-1-3-8-14;/h1-3,7-8,15,18H,4-6,9-13H2;1H
InChIKeyKDAGAJOFBSXFID-UHFFFAOYSA-N
MW337.85 g/mol
LogP2.40
Rot. Bonds7

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

2-[4-(benzylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 56850508) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 2-[4-(benzylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-(benzylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID56850508
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Name2-[4-(benzylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CCCCNCc1ccccc1
InChIInChI=1S/C17H23N3O2.ClH/c21-16-15-9-6-12-19(15)17(22)20(16)11-5-4-10-18-13-14-7-2-1-3-8-14;/h1-3,7-8,15,18H,4-6,9-13H2;1H
InChIKeyKDAGAJOFBSXFID-UHFFFAOYSA-N
XLogP2.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(benzylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-(benzylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (CID 56850508) is 2-[4-(benzylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-(benzylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-(benzylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is Cl.O=C1C2CCCN2C(=O)N1CCCCNCc1ccccc1.
What is the InChIKey of 2-[4-(benzylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is KDAGAJOFBSXFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2.ClH/c21-16-15-9-6-12-19(15)17(22)20(16)11-5-4-10-18-13-14-7-2-1-3-8-14;/h1-3,7-8,15,18H,4-6,9-13H2;1H.
What are the key properties of 2-[4-(benzylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[4-(benzylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 337.85 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 56850508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).