[1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate

C20H27N3O6 — CID 25803

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IUPAC[1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate
SMILESCCCCOCC(CN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
InChIInChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)
InChIKeyQHZQILHUJDRDAI-UHFFFAOYSA-N
MW405.45 g/mol
LogP1.69
Rot. Bonds10

About [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate

[1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate (PubChem CID 25803) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate.

Molecular Properties

Compound Name[1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate
PubChem CID25803
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name[1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate
SMILESCCCCOCC(CN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
InChIInChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)
InChIKeyQHZQILHUJDRDAI-UHFFFAOYSA-N
XLogP1.69
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate with MolForge

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Related Compounds

Difebarbamate
CID 71880
5-Ethyl-6-hydroxy-3-((morpholin-4-yl)methyl)-5-phenylpyrimidine-2,4(3H,5H)-dione
CID 39598
Barbituric acid, 1,3-bis(butoxymethyl)-5-ethyl-5-phenyl-
CID 214001
Barbituric acid, 1,3-bis(ethoxymethyl)-5-ethyl-5-phenyl-
CID 33926
N-Methoxymethylphenobarbital
CID 39084
Barbituric acid, 1-(butoxymethyl)-5-ethyl-5-phenyl-
CID 39833
1-(5-Ethyl-4-hydroxy-2,6-dioxo-5-phenyl-5,6-dihydropyrimidin-1(2H)-yl)-3-propoxypropan-2-yl hydrogen carbonimidate
CID 46492
Barbituric acid, 1-(3-allyloxy-2-hydroxypropyl)-5-ethyl-5-phenyl-, carbamate (ester)
CID 47139
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-(4-morpholinyl)ethyl)-5-phenyl-, monohydrochloride
CID 121383
1-(Butoxymethyl)-5-ethyl-3-methyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 206224
Barbituric acid, 1,3-bis(hydroxymethyl)-5-ethyl-5-phenyl-, dipropionate (ester)
CID 213997
Phenobarbital-N-glucoside
CID 115321

Frequently Asked Questions

What is the IUPAC name of [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate?
The IUPAC name of [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate (CID 25803) is [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate.
What is the SMILES notation for [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate?
The canonical SMILES for [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate is CCCCOCC(CN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O.
What is the InChIKey of [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate?
The InChIKey is QHZQILHUJDRDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27).
What are the key properties of [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate?
[1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate has a molecular weight of 405.45 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate is sourced from PubChem (CID 25803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).