tert-butyl 4-[2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperazine-1-carboxylate

C27H32N4O5 — CID 56505140

IUPACtert-butyl 4-[2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CN2C(=O)C(c3ccccc3)N(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C27H32N4O5/c1-27(2,3)36-26(35)29-16-14-28(15-17-29)22(32)19-31-24(33)23(21-12-8-5-9-13-21)30(25(31)34)18-20-10-6-4-7-11-20/h4-13,23H,14-19H2,1-3H3
InChIKeyDWFBLTNFVSRTDF-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.27
Rot. Bonds5

About tert-butyl 4-[2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperazine-1-carboxylate (PubChem CID 56505140) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperazine-1-carboxylate
PubChem CID56505140
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Nametert-butyl 4-[2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CN2C(=O)C(c3ccccc3)N(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C27H32N4O5/c1-27(2,3)36-26(35)29-16-14-28(15-17-29)22(32)19-31-24(33)23(21-12-8-5-9-13-21)30(25(31)34)18-20-10-6-4-7-11-20/h4-13,23H,14-19H2,1-3H3
InChIKeyDWFBLTNFVSRTDF-UHFFFAOYSA-N
XLogP3.27
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(2-cyclohexyl-2-oxoethyl)-5-phenylimidazolidine-2,4-dione
CID 55733318
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 29127771
(3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid
CID 6559132
tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
CID 170905720
tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 118992843
tert-butyl 4-benzyl-4,7-diazaspiro[2.5]octane-7-carboxylate
CID 66888528
tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate
CID 71742036
1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate
CID 162093715
ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate
CID 134942076

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperazine-1-carboxylate (CID 56505140) is tert-butyl 4-[2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CN2C(=O)C(c3ccccc3)N(Cc3ccccc3)C2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is DWFBLTNFVSRTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-27(2,3)36-26(35)29-16-14-28(15-17-29)22(32)19-31-24(33)23(21-12-8-5-9-13-21)30(25(31)34)18-20-10-6-4-7-11-20/h4-13,23H,14-19H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-benzyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 56505140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).