tert-butyl N-[[4-(3,5-dimethylimidazol-4-yl)-2,5-dioxoimidazolidin-4-yl]methyl]carbamate

C14H21N5O4 — CID 156688917

IUPACtert-butyl N-[[4-(3,5-dimethylimidazol-4-yl)-2,5-dioxoimidazolidin-4-yl]methyl]carbamate
SMILESCc1ncn(C)c1C1(CNC(=O)OC(C)(C)C)NC(=O)NC1=O
InChIInChI=1S/C14H21N5O4/c1-8-9(19(5)7-16-8)14(10(20)17-11(21)18-14)6-15-12(22)23-13(2,3)4/h7H,6H2,1-5H3,(H,15,22)(H2,17,18,20,21)
InChIKeyJHBZWGBLXYKMSH-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.29
Rot. Bonds3

About tert-butyl N-[[4-(3,5-dimethylimidazol-4-yl)-2,5-dioxoimidazolidin-4-yl]methyl]carbamate

tert-butyl N-[[4-(3,5-dimethylimidazol-4-yl)-2,5-dioxoimidazolidin-4-yl]methyl]carbamate (PubChem CID 156688917) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is tert-butyl N-[[4-(3,5-dimethylimidazol-4-yl)-2,5-dioxoimidazolidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(3,5-dimethylimidazol-4-yl)-2,5-dioxoimidazolidin-4-yl]methyl]carbamate
PubChem CID156688917
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Nametert-butyl N-[[4-(3,5-dimethylimidazol-4-yl)-2,5-dioxoimidazolidin-4-yl]methyl]carbamate
SMILESCc1ncn(C)c1C1(CNC(=O)OC(C)(C)C)NC(=O)NC1=O
InChIInChI=1S/C14H21N5O4/c1-8-9(19(5)7-16-8)14(10(20)17-11(21)18-14)6-15-12(22)23-13(2,3)4/h7H,6H2,1-5H3,(H,15,22)(H2,17,18,20,21)
InChIKeyJHBZWGBLXYKMSH-UHFFFAOYSA-N
XLogP0.29
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[(4R)-2,5-dioxo-4-(1,3-thiazol-4-yl)imidazolidin-4-yl]methyl]carbamate
CID 175783252
tert-butyl N-[[4-(4-methyl-1,2-oxazol-3-yl)-2,5-dioxoimidazolidin-4-yl]methyl]carbamate
CID 156688901
tert-butyl N-[[(4R)-4-(4-methyl-1,2-oxazol-5-yl)-2,5-dioxoimidazolidin-4-yl]methyl]carbamate
CID 175802307
tert-butyl N-[(2-methyltetrazol-5-yl)methyl]carbamate
CID 45092164
tert-butyl N-[[(5S,6R)-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate
CID 95566495
tert-butyl N-[[(5R,6R)-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate
CID 95566497
tert-butyl N-[2-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpropyl]carbamate
CID 103851547
tert-butyl N-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]diaziridin-3-yl]methyl]carbamate
CID 172546743
tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate
CID 97072003
diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
CID 67968131
ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate
CID 14488339
tert-butyl N-(5-amino-1-methylpyrazol-3-yl)carbamate
CID 146680472

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(3,5-dimethylimidazol-4-yl)-2,5-dioxoimidazolidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(3,5-dimethylimidazol-4-yl)-2,5-dioxoimidazolidin-4-yl]methyl]carbamate (CID 156688917) is tert-butyl N-[[4-(3,5-dimethylimidazol-4-yl)-2,5-dioxoimidazolidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(3,5-dimethylimidazol-4-yl)-2,5-dioxoimidazolidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(3,5-dimethylimidazol-4-yl)-2,5-dioxoimidazolidin-4-yl]methyl]carbamate is Cc1ncn(C)c1C1(CNC(=O)OC(C)(C)C)NC(=O)NC1=O.
What is the InChIKey of tert-butyl N-[[4-(3,5-dimethylimidazol-4-yl)-2,5-dioxoimidazolidin-4-yl]methyl]carbamate?
The InChIKey is JHBZWGBLXYKMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-8-9(19(5)7-16-8)14(10(20)17-11(21)18-14)6-15-12(22)23-13(2,3)4/h7H,6H2,1-5H3,(H,15,22)(H2,17,18,20,21).
What are the key properties of tert-butyl N-[[4-(3,5-dimethylimidazol-4-yl)-2,5-dioxoimidazolidin-4-yl]methyl]carbamate?
tert-butyl N-[[4-(3,5-dimethylimidazol-4-yl)-2,5-dioxoimidazolidin-4-yl]methyl]carbamate has a molecular weight of 323.35 g/mol, XLogP of 0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(3,5-dimethylimidazol-4-yl)-2,5-dioxoimidazolidin-4-yl]methyl]carbamate is sourced from PubChem (CID 156688917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).