propyl 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzoate

C24H34N4O4 — CID 10527186

IUPACpropyl 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzoate
SMILESCCCOC(=O)c1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1
InChIInChI=1S/C24H34N4O4/c1-2-18-32-23(30)19-8-3-4-9-20(19)26-16-14-25(15-17-26)11-5-6-12-28-22(29)21-10-7-13-27(21)24(28)31/h3-4,8-9,21H,2,5-7,10-18H2,1H3
InChIKeyMMIYSPOBJUOORI-UHFFFAOYSA-N
MW442.56 g/mol
LogP2.58
Rot. Bonds9

About propyl 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzoate

propyl 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzoate (PubChem CID 10527186) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is propyl 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzoate
PubChem CID10527186
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Namepropyl 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzoate
SMILESCCCOC(=O)c1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1
InChIInChI=1S/C24H34N4O4/c1-2-18-32-23(30)19-8-3-4-9-20(19)26-16-14-25(15-17-26)11-5-6-12-28-22(29)21-10-7-13-27(21)24(28)31/h3-4,8-9,21H,2,5-7,10-18H2,1H3
InChIKeyMMIYSPOBJUOORI-UHFFFAOYSA-N
XLogP2.58
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzoate?
The IUPAC name of 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) is propyl 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzoate.
What is the SMILES notation for propyl 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzoate?
The canonical SMILES for propyl 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzoate is CCCOC(=O)c1ccccc1N1CCN(CCCCN2C(=O)C3CCCN3C2=O)CC1.
What is the InChIKey of propyl 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzoate?
The InChIKey is MMIYSPOBJUOORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-2-18-32-23(30)19-8-3-4-9-20(19)26-16-14-25(15-17-26)11-5-6-12-28-22(29)21-10-7-13-27(21)24(28)31/h3-4,8-9,21H,2,5-7,10-18H2,1H3.
What are the key properties of propyl 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzoate?
propyl 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzoate has a molecular weight of 442.56 g/mol, XLogP of 2.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[4-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)butyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 10527186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).