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

C16H25N3O4 — CID 7461606

IUPAC1-cyclohexyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\CCCO)C1C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C16H25N3O4/c1-2-12(17-9-6-10-20)13-14(21)18-16(23)19(15(13)22)11-7-4-3-5-8-11/h11,13,20H,2-10H2,1H3,(H,18,21,23)/b17-12+
InChIKeyAXSHKWLVJYOXAK-SFQUDFHCSA-N
MW323.39 g/mol
LogP1.25
Rot. Bonds6

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

1-cyclohexyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461606) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-cyclohexyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-cyclohexyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461606
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name1-cyclohexyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\CCCO)C1C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C16H25N3O4/c1-2-12(17-9-6-10-20)13-14(21)18-16(23)19(15(13)22)11-7-4-3-5-8-11/h11,13,20H,2-10H2,1H3,(H,18,21,23)/b17-12+
InChIKeyAXSHKWLVJYOXAK-SFQUDFHCSA-N
XLogP1.25
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.25
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-cyclohexyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7461606) is 1-cyclohexyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-cyclohexyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-cyclohexyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is CC/C(=N\CCCO)C1C(=O)NC(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 1-cyclohexyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is AXSHKWLVJYOXAK-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-2-12(17-9-6-10-20)13-14(21)18-16(23)19(15(13)22)11-7-4-3-5-8-11/h11,13,20H,2-10H2,1H3,(H,18,21,23)/b17-12+.
What are the key properties of 1-cyclohexyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione?
1-cyclohexyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 323.39 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[C-ethyl-N-(3-hydroxypropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).