1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione

C14H22N2O2 — CID 113478318

IUPAC1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione
SMILESC#CCC(CC)N1CCC(=O)NC(CCC)C1=O
InChIInChI=1S/C14H22N2O2/c1-4-7-11(6-3)16-10-9-13(17)15-12(8-5-2)14(16)18/h1,11-12H,5-10H2,2-3H3,(H,15,17)
InChIKeyBHCGXBJWTKXMKY-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.31
Rot. Bonds5

About 1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione

1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione (PubChem CID 113478318) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione
PubChem CID113478318
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione
SMILESC#CCC(CC)N1CCC(=O)NC(CCC)C1=O
InChIInChI=1S/C14H22N2O2/c1-4-7-11(6-3)16-10-9-13(17)15-12(8-5-2)14(16)18/h1,11-12H,5-10H2,2-3H3,(H,15,17)
InChIKeyBHCGXBJWTKXMKY-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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione
CID 64956632
3-butan-2-yl-1-hex-5-yn-3-ylpiperazine-2,5-dione
CID 113478319
1-[1-(4-chlorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64965449
3-methyl-1-pentan-3-yl-1,4-diazepane-2,5-dione
CID 64958129
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64964807
1-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64967902
3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
CID 64881850
3-cyclopropyl-1-pent-4-yn-2-yl-1,4-diazepane-2,5-dione
CID 113478332
1-(2-ethylcyclohexyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64964362
1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64972018
1-(3-methoxy-2-methylpropyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64968632
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-propyl-1,4-diazepane-2,5-dione
CID 64958116

Frequently Asked Questions

What is the IUPAC name of 1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione (CID 113478318) is 1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione is C#CCC(CC)N1CCC(=O)NC(CCC)C1=O.
What is the InChIKey of 1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione?
The InChIKey is BHCGXBJWTKXMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-7-11(6-3)16-10-9-13(17)15-12(8-5-2)14(16)18/h1,11-12H,5-10H2,2-3H3,(H,15,17).
What are the key properties of 1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione?
1-hex-5-yn-3-yl-3-propyl-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 1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 113478318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).