(4-imidazol-1-yl-2-methyl-3,4-dioxo-1-piperazin-1-ylbutan-2-yl) carbamate

C13H19N5O4 — CID 154998037

IUPAC(4-imidazol-1-yl-2-methyl-3,4-dioxo-1-piperazin-1-ylbutan-2-yl) carbamate
SMILESCC(CN1CCNCC1)(OC(N)=O)C(=O)C(=O)n1ccnc1
InChIInChI=1S/C13H19N5O4/c1-13(22-12(14)21,8-17-5-2-15-3-6-17)10(19)11(20)18-7-4-16-9-18/h4,7,9,15H,2-3,5-6,8H2,1H3,(H2,14,21)
InChIKeyFOEQOHHKFGOHLU-UHFFFAOYSA-N
MW309.33 g/mol
LogP-1.15
Rot. Bonds5

About (4-imidazol-1-yl-2-methyl-3,4-dioxo-1-piperazin-1-ylbutan-2-yl) carbamate

(4-imidazol-1-yl-2-methyl-3,4-dioxo-1-piperazin-1-ylbutan-2-yl) carbamate (PubChem CID 154998037) has the molecular formula C13H19N5O4 and a molecular weight of 309.33 g/mol. Its IUPAC name is (4-imidazol-1-yl-2-methyl-3,4-dioxo-1-piperazin-1-ylbutan-2-yl) carbamate.

Molecular Properties

Compound Name(4-imidazol-1-yl-2-methyl-3,4-dioxo-1-piperazin-1-ylbutan-2-yl) carbamate
PubChem CID154998037
Molecular FormulaC13H19N5O4
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC Name(4-imidazol-1-yl-2-methyl-3,4-dioxo-1-piperazin-1-ylbutan-2-yl) carbamate
SMILESCC(CN1CCNCC1)(OC(N)=O)C(=O)C(=O)n1ccnc1
InChIInChI=1S/C13H19N5O4/c1-13(22-12(14)21,8-17-5-2-15-3-6-17)10(19)11(20)18-7-4-16-9-18/h4,7,9,15H,2-3,5-6,8H2,1H3,(H2,14,21)
InChIKeyFOEQOHHKFGOHLU-UHFFFAOYSA-N
XLogP-1.15
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-1-piperazin-1-ylpropan-2-yl) acetate
CID 167431823
[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-imidazol-1-ylmethanone
CID 81267870
(3-imidazol-1-yl-2,2-dimethylheptan-3-yl) carbamate
CID 175520912
2,2-dimethyl-3-piperazin-1-yl-1-pyridin-4-ylpropan-1-one
CID 116924002
1-imidazol-1-yl-3-piperazin-1-ylpropan-2-ol
CID 65447755
(4-imidazol-1-yl-4-oxobutan-2-yl) carbamate
CID 175422080
2,2-dimethylpropyl piperazine-1-carboxylate
CID 68583868
tert-butyl 2-amino-3-imidazol-1-yl-2-methylpropanoate
CID 165490503
butyl imidazole-1-carboxylate
CID 12840941
tert-butyl 4-(imidazol-1-ylmethyl)piperazine-1-carboxylate
CID 16740567
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
imidazole-1-carboxamide;propan-2-ol
CID 121360857

Frequently Asked Questions

What is the IUPAC name of (4-imidazol-1-yl-2-methyl-3,4-dioxo-1-piperazin-1-ylbutan-2-yl) carbamate?
The IUPAC name of (4-imidazol-1-yl-2-methyl-3,4-dioxo-1-piperazin-1-ylbutan-2-yl) carbamate (CID 154998037) is (4-imidazol-1-yl-2-methyl-3,4-dioxo-1-piperazin-1-ylbutan-2-yl) carbamate.
What is the SMILES notation for (4-imidazol-1-yl-2-methyl-3,4-dioxo-1-piperazin-1-ylbutan-2-yl) carbamate?
The canonical SMILES for (4-imidazol-1-yl-2-methyl-3,4-dioxo-1-piperazin-1-ylbutan-2-yl) carbamate is CC(CN1CCNCC1)(OC(N)=O)C(=O)C(=O)n1ccnc1.
What is the InChIKey of (4-imidazol-1-yl-2-methyl-3,4-dioxo-1-piperazin-1-ylbutan-2-yl) carbamate?
The InChIKey is FOEQOHHKFGOHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O4/c1-13(22-12(14)21,8-17-5-2-15-3-6-17)10(19)11(20)18-7-4-16-9-18/h4,7,9,15H,2-3,5-6,8H2,1H3,(H2,14,21).
What are the key properties of (4-imidazol-1-yl-2-methyl-3,4-dioxo-1-piperazin-1-ylbutan-2-yl) carbamate?
(4-imidazol-1-yl-2-methyl-3,4-dioxo-1-piperazin-1-ylbutan-2-yl) carbamate has a molecular weight of 309.33 g/mol, XLogP of -1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-imidazol-1-yl-2-methyl-3,4-dioxo-1-piperazin-1-ylbutan-2-yl) carbamate is sourced from PubChem (CID 154998037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).