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

C20H32ClN5O3 — CID 15945748

IUPAC2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrate;hydrochloride
SMILESCl.Nc1ccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)cc1.O
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
InChIKeyQWPTUXYDCKCCOH-UHFFFAOYSA-N
MW425.96 g/mol
LogP1.19
Rot. Bonds6

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

2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrate;hydrochloride (PubChem CID 15945748) has the molecular formula C20H32ClN5O3 and a molecular weight of 425.96 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;hydrate;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrate;hydrochloride
PubChem CID15945748
Molecular FormulaC20H32ClN5O3
Molecular Weight425.96 g/mol
Exact Mass425.22
IUPAC Name2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrate;hydrochloride
SMILESCl.Nc1ccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)cc1.O
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
InChIKeyQWPTUXYDCKCCOH-UHFFFAOYSA-N
XLogP1.19
TPSA104.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 51.19
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

4-acetyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperazine-1-carboxamide
CID 25264262
EF-7412
CID 9934117
2-{3-[4-(3-bromophenyl)-1-piperazinyl]propyl}tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione
CID 10835947
2-[3-(4-{4-nitrophenyl}-1-piperazinyl)propyl]tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione
CID 10667945
3-[4-[4-(2-Methylphenyl)piperazino]butyl]-1,3-diazabicyclo[3.3.0]octane-2,4-dione
CID 4306767
2-[3-[4-(3-Aminophenyl)piperazin-1-yl]propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10618325
2-[[4-(4-Fluorophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10496791
2-[[4-(4-Nitrophenyl)piperazin-1-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10594620
2-{4-[4-(4-fluorophenyl)-1-piperazinyl]butyl}tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione
CID 3297088
2-[2-[4-(3-Chlorophenyl)piperazin-1-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 4381821
2-[4-(4-phenyl-1-piperazinyl)butyl]tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione
CID 10546192
2-{3-[4-(3-chlorophenyl)-1-piperazinyl]propyl}tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione
CID 10571607

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;hydrate;hydrochloride?
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;hydrate;hydrochloride (CID 15945748) is 2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrate;hydrochloride.
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;hydrate;hydrochloride?
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;hydrate;hydrochloride is Cl.Nc1ccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)cc1.O.
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;hydrate;hydrochloride?
The InChIKey is QWPTUXYDCKCCOH-UHFFFAOYSA-N. 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.
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;hydrate;hydrochloride?
2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrate;hydrochloride has a molecular weight of 425.96 g/mol, XLogP of 1.19, 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;hydrate;hydrochloride is sourced from PubChem (CID 15945748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).