3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione

C14H22N2O2 — CID 106210859

IUPAC3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione
SMILESC#CCCCCN1CCC(=O)NC(C)(CC)C1=O
InChIInChI=1S/C14H22N2O2/c1-4-6-7-8-10-16-11-9-12(17)15-14(3,5-2)13(16)18/h1H,5-11H2,2-3H3,(H,15,17)
InChIKeyUDNXBVPFEISXHW-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.31
Rot. Bonds5

About 3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione

3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 106210859) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione
PubChem CID106210859
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione
SMILESC#CCCCCN1CCC(=O)NC(C)(CC)C1=O
InChIInChI=1S/C14H22N2O2/c1-4-6-7-8-10-16-11-9-12(17)15-14(3,5-2)13(16)18/h1H,5-11H2,2-3H3,(H,15,17)
InChIKeyUDNXBVPFEISXHW-UHFFFAOYSA-N
XLogP1.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-pent-4-ynyl-3-phenyl-1,4-diazepane-2,5-dione
CID 106222106
3-ethyl-3-methyl-1-octylpiperazine-2,5-dione
CID 64882721
1-[(E)-3-chloroprop-2-enyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 107902510
11-but-3-ynyl-7,11-diazaspiro[5.6]dodecane-8,12-dione
CID 64972524
3-ethyl-3-methyl-1-(5,5,5-trifluoropentyl)piperazine-2,5-dione
CID 115522526
3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione
CID 115327206
1-[4-(dimethylamino)butyl]-3,3-diethyl-1,4-diazepane-2,5-dione
CID 64968681
3-ethyl-3,6-dimethyl-1-pent-4-ynylpiperazine-2,5-dione
CID 114160161
3-ethyl-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane-2,5-dione
CID 64970696
3-ethyl-3-methyl-1-pentan-3-yl-1,4-diazepane-2,5-dione
CID 64958170
1-[(2-bromophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64881928
3-ethyl-3-methyl-1-(4-methylpentyl)piperazine-2,5-dione
CID 64970582

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione (CID 106210859) is 3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione is C#CCCCCN1CCC(=O)NC(C)(CC)C1=O.
What is the InChIKey of 3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is UDNXBVPFEISXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-6-7-8-10-16-11-9-12(17)15-14(3,5-2)13(16)18/h1H,5-11H2,2-3H3,(H,15,17).
What are the key properties of 3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione?
3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 250.34 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 106210859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).