2-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride

C19H26BrClN4O2 — CID 23723115

IUPAC2-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CCCN1CCN(c2cccc(Br)c2)CC1
InChIInChI=1S/C19H25BrN4O2.ClH/c20-15-4-1-5-16(14-15)22-12-10-21(11-13-22)7-3-9-24-18(25)17-6-2-8-23(17)19(24)26;/h1,4-5,14,17H,2-3,6-13H2;1H
InChIKeyPPUJTMAEQINVSO-UHFFFAOYSA-N
MW457.80 g/mol
LogP2.81
Rot. Bonds5

About 2-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride

2-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 23723115) has the molecular formula C19H26BrClN4O2 and a molecular weight of 457.80 g/mol. Its IUPAC name is 2-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID23723115
Molecular FormulaC19H26BrClN4O2
Molecular Weight457.80 g/mol
Exact Mass456.09
IUPAC Name2-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CCCN1CCN(c2cccc(Br)c2)CC1
InChIInChI=1S/C19H25BrN4O2.ClH/c20-15-4-1-5-16(14-15)22-12-10-21(11-13-22)7-3-9-24-18(25)17-6-2-8-23(17)19(24)26;/h1,4-5,14,17H,2-3,6-13H2;1H
InChIKeyPPUJTMAEQINVSO-UHFFFAOYSA-N
XLogP2.81
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.80
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 2-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (CID 23723115) is 2-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is Cl.O=C1C2CCCN2C(=O)N1CCCN1CCN(c2cccc(Br)c2)CC1.
What is the InChIKey of 2-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is PPUJTMAEQINVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O2.ClH/c20-15-4-1-5-16(14-15)22-12-10-21(11-13-22)7-3-9-24-18(25)17-6-2-8-23(17)19(24)26;/h1,4-5,14,17H,2-3,6-13H2;1H.
What are the key properties of 2-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 457.80 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-bromophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 23723115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).