(5R)-1-butyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione

C14H23N3O4 — CID 7461620

IUPAC(5R)-1-butyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C(CC)=N/CCCO)C1=O
InChIInChI=1S/C14H23N3O4/c1-3-5-8-17-13(20)11(12(19)16-14(17)21)10(4-2)15-7-6-9-18/h11,18H,3-9H2,1-2H3,(H,16,19,21)/b15-10+/t11-/m1/s1
InChIKeyUGTNRLFIVVPSKO-HGLKBHAMSA-N
MW297.36 g/mol
LogP0.71
Rot. Bonds8

About (5R)-1-butyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione

(5R)-1-butyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461620) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is (5R)-1-butyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-butyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461620
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name(5R)-1-butyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C(CC)=N/CCCO)C1=O
InChIInChI=1S/C14H23N3O4/c1-3-5-8-17-13(20)11(12(19)16-14(17)21)10(4-2)15-7-6-9-18/h11,18H,3-9H2,1-2H3,(H,16,19,21)/b15-10+/t11-/m1/s1
InChIKeyUGTNRLFIVVPSKO-HGLKBHAMSA-N
XLogP0.71
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione
CID 7182793
5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7358786
(5R)-5-(C,N-dimethylcarbonimidoyl)-1-hexyl-1,3-diazinane-2,4,6-trione
CID 7368347
5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7460784
1-cyclohexyl-5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7460984
5-[C-ethyl-N-(2-hydroxyethyl)carbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7460989
5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461036
(5R)-1-butyl-5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461170
5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461419
5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461487
(5S)-1-butyl-5-[N-[2-(dimethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461605
1-cyclohexyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461606

Frequently Asked Questions

What is the IUPAC name of (5R)-1-butyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-butyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7461620) is (5R)-1-butyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-butyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-butyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)[C@@H](/C(CC)=N/CCCO)C1=O.
What is the InChIKey of (5R)-1-butyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is UGTNRLFIVVPSKO-HGLKBHAMSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-3-5-8-17-13(20)11(12(19)16-14(17)21)10(4-2)15-7-6-9-18/h11,18H,3-9H2,1-2H3,(H,16,19,21)/b15-10+/t11-/m1/s1.
What are the key properties of (5R)-1-butyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
(5R)-1-butyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 297.36 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-butyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).