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

C21H31ClN4O2 — CID 52941716

IUPAC2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1.Cl
InChIInChI=1S/C21H30N4O2.ClH/c1-17-7-2-3-8-18(17)23-15-13-22(14-16-23)10-4-5-11-25-20(26)19-9-6-12-24(19)21(25)27;/h2-3,7-8,19H,4-6,9-16H2,1H3;1H
InChIKeyFTDDSBNDMXEQKZ-UHFFFAOYSA-N
MW406.96 g/mol
LogP2.75
Rot. Bonds6

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

2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 52941716) has the molecular formula C21H31ClN4O2 and a molecular weight of 406.96 g/mol. Its IUPAC name is 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID52941716
Molecular FormulaC21H31ClN4O2
Molecular Weight406.96 g/mol
Exact Mass406.21
IUPAC Name2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1.Cl
InChIInChI=1S/C21H30N4O2.ClH/c1-17-7-2-3-8-18(17)23-15-13-22(14-16-23)10-4-5-11-25-20(26)19-9-6-12-24(19)21(25)27;/h2-3,7-8,19H,4-6,9-16H2,1H3;1H
InChIKeyFTDDSBNDMXEQKZ-UHFFFAOYSA-N
XLogP2.75
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 52.75
H-Bond Donors ≤ 50
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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Related Compounds

2-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride
CID 52941712
2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzonitrile;hydrochloride
CID 52942946
2-[3-(4-phenylpiperazin-1-yl)propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10807257
propyl 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzoate
CID 10527186
(8aS)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 986067
2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;chloride;hydrate
CID 53347115
(7aS)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 990015
2-[3-[4-(3-aminophenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 10619237
3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
CID 10664387
2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10801355
2-(2-phenoxyethyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 71943910
2-[4-[4-(2-methoxyphenyl)butylamino]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 72711492

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (CID 52941716) is 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is Cc1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1.Cl.
What is the InChIKey of 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is FTDDSBNDMXEQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.ClH/c1-17-7-2-3-8-18(17)23-15-13-22(14-16-23)10-4-5-11-25-20(26)19-9-6-12-24(19)21(25)27;/h2-3,7-8,19H,4-6,9-16H2,1H3;1H.
What are the key properties of 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 406.96 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 52941716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).