5-imino-16,16-dimethyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadecane-2,7-dione

C16H29N3O3 — CID 155163387

IUPAC5-imino-16,16-dimethyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadecane-2,7-dione
SMILES[H]/N=C1/NC(=O)CCCCCCCCC(C)(C)OC(=O)CN1C([2H])([2H])[2H]
InChIInChI=1S/C16H29N3O3/c1-16(2)11-9-7-5-4-6-8-10-13(20)18-15(17)19(3)12-14(21)22-16/h4-12H2,1-3H3,(H2,17,18,20)/i3D3
InChIKeyJMHRVXZAWJOXKT-HPRDVNIFSA-N
MW314.44 g/mol
LogP2.43
Rot. Bonds1

About 5-imino-16,16-dimethyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadecane-2,7-dione

5-imino-16,16-dimethyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadecane-2,7-dione (PubChem CID 155163387) has the molecular formula C16H29N3O3 and a molecular weight of 314.44 g/mol. Its IUPAC name is 5-imino-16,16-dimethyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadecane-2,7-dione.

Molecular Properties

Compound Name5-imino-16,16-dimethyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadecane-2,7-dione
PubChem CID155163387
Molecular FormulaC16H29N3O3
Molecular Weight314.44 g/mol
Exact Mass314.24
IUPAC Name5-imino-16,16-dimethyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadecane-2,7-dione
SMILES[H]/N=C1/NC(=O)CCCCCCCCC(C)(C)OC(=O)CN1C([2H])([2H])[2H]
InChIInChI=1S/C16H29N3O3/c1-16(2)11-9-7-5-4-6-8-10-13(20)18-15(17)19(3)12-14(21)22-16/h4-12H2,1-3H3,(H2,17,18,20)/i3D3
InChIKeyJMHRVXZAWJOXKT-HPRDVNIFSA-N
XLogP2.43
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-imino-16,16-dimethyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadecane-2,7-dione?
The IUPAC name of 5-imino-16,16-dimethyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadecane-2,7-dione (CID 155163387) is 5-imino-16,16-dimethyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadecane-2,7-dione.
What is the SMILES notation for 5-imino-16,16-dimethyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadecane-2,7-dione?
The canonical SMILES for 5-imino-16,16-dimethyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadecane-2,7-dione is [H]/N=C1/NC(=O)CCCCCCCCC(C)(C)OC(=O)CN1C([2H])([2H])[2H].
What is the InChIKey of 5-imino-16,16-dimethyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadecane-2,7-dione?
The InChIKey is JMHRVXZAWJOXKT-HPRDVNIFSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-16(2)11-9-7-5-4-6-8-10-13(20)18-15(17)19(3)12-14(21)22-16/h4-12H2,1-3H3,(H2,17,18,20)/i3D3.
What are the key properties of 5-imino-16,16-dimethyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadecane-2,7-dione?
5-imino-16,16-dimethyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadecane-2,7-dione has a molecular weight of 314.44 g/mol, XLogP of 2.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-16,16-dimethyl-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclohexadecane-2,7-dione is sourced from PubChem (CID 155163387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).