4-[2-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butylamino]ethoxy]benzonitrile;hydrochloride

C19H25ClN4O3 — CID 72711935

IUPAC4-[2-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butylamino]ethoxy]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)cc1
InChIInChI=1S/C19H24N4O3.ClH/c20-14-15-5-7-16(8-6-15)26-13-10-21-9-1-2-11-23-18(24)17-4-3-12-22(17)19(23)25;/h5-8,17,21H,1-4,9-13H2;1H
InChIKeyLHYBCYOZIFWROB-UHFFFAOYSA-N
MW392.89 g/mol
LogP2.16
Rot. Bonds9

About 4-[2-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butylamino]ethoxy]benzonitrile;hydrochloride

4-[2-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butylamino]ethoxy]benzonitrile;hydrochloride (PubChem CID 72711935) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is 4-[2-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butylamino]ethoxy]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[2-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butylamino]ethoxy]benzonitrile;hydrochloride
PubChem CID72711935
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Name4-[2-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butylamino]ethoxy]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)cc1
InChIInChI=1S/C19H24N4O3.ClH/c20-14-15-5-7-16(8-6-15)26-13-10-21-9-1-2-11-23-18(24)17-4-3-12-22(17)19(23)25;/h5-8,17,21H,1-4,9-13H2;1H
InChIKeyLHYBCYOZIFWROB-UHFFFAOYSA-N
XLogP2.16
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 52.16
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 4-[2-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butylamino]ethoxy]benzonitrile;hydrochloride?
The IUPAC name of 4-[2-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butylamino]ethoxy]benzonitrile;hydrochloride (CID 72711935) is 4-[2-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butylamino]ethoxy]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[2-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butylamino]ethoxy]benzonitrile;hydrochloride?
The canonical SMILES for 4-[2-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butylamino]ethoxy]benzonitrile;hydrochloride is Cl.N#Cc1ccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)cc1.
What is the InChIKey of 4-[2-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butylamino]ethoxy]benzonitrile;hydrochloride?
The InChIKey is LHYBCYOZIFWROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.ClH/c20-14-15-5-7-16(8-6-15)26-13-10-21-9-1-2-11-23-18(24)17-4-3-12-22(17)19(23)25;/h5-8,17,21H,1-4,9-13H2;1H.
What are the key properties of 4-[2-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butylamino]ethoxy]benzonitrile;hydrochloride?
4-[2-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butylamino]ethoxy]benzonitrile;hydrochloride has a molecular weight of 392.89 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butylamino]ethoxy]benzonitrile;hydrochloride is sourced from PubChem (CID 72711935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).