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

C21H29N3O8 — CID 67884333

IUPAC[1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate;formic acid
SMILESCCCCOCC(CN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O.O=CO
InChIInChI=1S/C20H27N3O6.CH2O2/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;2-1-3/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27);1H,(H,2,3)
InChIKeyVRXCGDKSPZDLMV-UHFFFAOYSA-N
MW451.48 g/mol
LogP1.39
Rot. Bonds10

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

[1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate;formic acid (PubChem CID 67884333) has the molecular formula C21H29N3O8 and a molecular weight of 451.48 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;formic acid.

Molecular Properties

Compound Name[1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate;formic acid
PubChem CID67884333
Molecular FormulaC21H29N3O8
Molecular Weight451.48 g/mol
Exact Mass451.20
IUPAC Name[1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate;formic acid
SMILESCCCCOCC(CN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O.O=CO
InChIInChI=1S/C20H27N3O6.CH2O2/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;2-1-3/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27);1H,(H,2,3)
InChIKeyVRXCGDKSPZDLMV-UHFFFAOYSA-N
XLogP1.39
TPSA165.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-butoxy-3-[3-(2-carbamoyloxy-2-pentoxyethyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate
CID 57394585
5-ethyl-1-(2-hydroxy-3-propoxypropyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 23621858
3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid
CID 67864262
N-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-N-[3-[4-[3-[[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]-propanoylamino]propoxy]butoxy]propyl]propanamide
CID 67906205
5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride
CID 19975168
1-butoxybutan-2-yl carbamate
CID 153396389
1-[2-(diethylamino)ethyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 14414
diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide
CID 3083945
(5S)-5-ethyl-1-(morpholin-4-ylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 745593
(5-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl propanoate
CID 14983740
[2-butoxy-3-(2-butoxyethoxy)propyl]benzene;hexanedioic acid
CID 159223718
5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 548425

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;formic acid?
The IUPAC name of [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate;formic acid (CID 67884333) is [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate;formic acid.
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;formic acid?
The canonical SMILES for [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate;formic acid is CCCCOCC(CN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O.O=CO.
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;formic acid?
The InChIKey is VRXCGDKSPZDLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6.CH2O2/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;2-1-3/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27);1H,(H,2,3).
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;formic acid?
[1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate;formic acid has a molecular weight of 451.48 g/mol, XLogP of 1.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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;formic acid is sourced from PubChem (CID 67884333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).