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

C20H31ClN5O3- — CID 53347115

IUPAC2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;chloride;hydrate
SMILESNc1ccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)cc1.O.[Cl-]
InChIInChI=1S/C20H29N5O2.ClH.H2O/c21-16-5-7-17(8-6-16)23-14-12-22(13-15-23)9-1-2-10-25-19(26)18-4-3-11-24(18)20(25)27;;/h5-8,18H,1-4,9-15,21H2;1H;1H2/p-1
InChIKeyQWPTUXYDCKCCOH-UHFFFAOYSA-M
MW424.95 g/mol
LogP-2.22
Rot. Bonds6

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

2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;chloride;hydrate (PubChem CID 53347115) has the molecular formula C20H31ClN5O3- and a molecular weight of 424.95 g/mol. Its IUPAC name is 2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;chloride;hydrate.

Molecular Properties

Compound Name2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;chloride;hydrate
PubChem CID53347115
Molecular FormulaC20H31ClN5O3-
Molecular Weight424.95 g/mol
Exact Mass424.21
IUPAC Name2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;chloride;hydrate
SMILESNc1ccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)cc1.O.[Cl-]
InChIInChI=1S/C20H29N5O2.ClH.H2O/c21-16-5-7-17(8-6-16)23-14-12-22(13-15-23)9-1-2-10-25-19(26)18-4-3-11-24(18)20(25)27;;/h5-8,18H,1-4,9-15,21H2;1H;1H2/p-1
InChIKeyQWPTUXYDCKCCOH-UHFFFAOYSA-M
XLogP-2.22
TPSA104.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 5-2.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-phenylpiperazin-1-yl)propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10807257
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
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
(7aS)-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 990015
(8aR)-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 7312478
2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 52941716
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-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 171989374
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
(7aS)-2-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 7312471
2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10801355
(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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;chloride;hydrate?
The IUPAC name of 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) is 2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;chloride;hydrate.
What is the SMILES notation for 2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;chloride;hydrate?
The canonical SMILES for 2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;chloride;hydrate is Nc1ccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)cc1.O.[Cl-].
What is the InChIKey of 2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;chloride;hydrate?
The InChIKey is QWPTUXYDCKCCOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29N5O2.ClH.H2O/c21-16-5-7-17(8-6-16)23-14-12-22(13-15-23)9-1-2-10-25-19(26)18-4-3-11-24(18)20(25)27;;/h5-8,18H,1-4,9-15,21H2;1H;1H2/p-1.
What are the key properties of 2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;chloride;hydrate?
2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;chloride;hydrate has a molecular weight of 424.95 g/mol, XLogP of -2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;chloride;hydrate is sourced from PubChem (CID 53347115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).