benzyl 4-[(4-cyclopropyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]piperazine-1-carboxylate

C25H28N4O4 — CID 56666227

IUPACbenzyl 4-[(4-cyclopropyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(CN2C(=O)NC(c3ccccc3)(C3CC3)C2=O)CC1
InChIInChI=1S/C25H28N4O4/c30-22-25(21-11-12-21,20-9-5-2-6-10-20)26-23(31)29(22)18-27-13-15-28(16-14-27)24(32)33-17-19-7-3-1-4-8-19/h1-10,21H,11-18H2,(H,26,31)
InChIKeyDSDOFKCXCPQEAC-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.76
Rot. Bonds6

About benzyl 4-[(4-cyclopropyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]piperazine-1-carboxylate

benzyl 4-[(4-cyclopropyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]piperazine-1-carboxylate (PubChem CID 56666227) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is benzyl 4-[(4-cyclopropyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(4-cyclopropyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]piperazine-1-carboxylate
PubChem CID56666227
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Namebenzyl 4-[(4-cyclopropyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(CN2C(=O)NC(c3ccccc3)(C3CC3)C2=O)CC1
InChIInChI=1S/C25H28N4O4/c30-22-25(21-11-12-21,20-9-5-2-6-10-20)26-23(31)29(22)18-27-13-15-28(16-14-27)24(32)33-17-19-7-3-1-4-8-19/h1-10,21H,11-18H2,(H,26,31)
InChIKeyDSDOFKCXCPQEAC-UHFFFAOYSA-N
XLogP2.76
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-cyclopropyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(4-cyclopropyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]piperazine-1-carboxylate (CID 56666227) is benzyl 4-[(4-cyclopropyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(4-cyclopropyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(4-cyclopropyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(CN2C(=O)NC(c3ccccc3)(C3CC3)C2=O)CC1.
What is the InChIKey of benzyl 4-[(4-cyclopropyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]piperazine-1-carboxylate?
The InChIKey is DSDOFKCXCPQEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c30-22-25(21-11-12-21,20-9-5-2-6-10-20)26-23(31)29(22)18-27-13-15-28(16-14-27)24(32)33-17-19-7-3-1-4-8-19/h1-10,21H,11-18H2,(H,26,31).
What are the key properties of benzyl 4-[(4-cyclopropyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]piperazine-1-carboxylate?
benzyl 4-[(4-cyclopropyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]piperazine-1-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-cyclopropyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 56666227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).