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

C20H29N5O2 — CID 10833050

IUPAC2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESNc1ccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)cc1
InChIInChI=1S/C20H29N5O2/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
InChIKeyMNAHGJOBTNOEQJ-UHFFFAOYSA-N
MW371.49 g/mol
LogP1.60
Rot. Bonds6

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

2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 10833050) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 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.

Molecular Properties

Compound Name2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID10833050
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESNc1ccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)cc1
InChIInChI=1S/C20H29N5O2/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
InChIKeyMNAHGJOBTNOEQJ-UHFFFAOYSA-N
XLogP1.60
TPSA73.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.60
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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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?
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 (CID 10833050) is 2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
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?
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 is Nc1ccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)cc1.
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?
The InChIKey is MNAHGJOBTNOEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/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.
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?
2-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 371.49 g/mol, XLogP of 1.60, 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 is sourced from PubChem (CID 10833050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).