3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione

C14H22N2O2 — CID 114160159

IUPAC3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione
SMILESC#CCCCN1CCC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C14H22N2O2/c1-5-6-7-9-16-10-8-11(17)15-12(13(16)18)14(2,3)4/h1,12H,6-10H2,2-4H3,(H,15,17)
InChIKeyKATOCJXHDVVHSL-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.16
Rot. Bonds3

About 3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione

3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione (PubChem CID 114160159) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione
PubChem CID114160159
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione
SMILESC#CCCCN1CCC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C14H22N2O2/c1-5-6-7-9-16-10-8-11(17)15-12(13(16)18)14(2,3)4/h1,12H,6-10H2,2-4H3,(H,15,17)
InChIKeyKATOCJXHDVVHSL-UHFFFAOYSA-N
XLogP1.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.16
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'}

Analyze 3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione (CID 114160159) is 3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione is C#CCCCN1CCC(=O)NC(C(C)(C)C)C1=O.
What is the InChIKey of 3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione?
The InChIKey is KATOCJXHDVVHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-5-6-7-9-16-10-8-11(17)15-12(13(16)18)14(2,3)4/h1,12H,6-10H2,2-4H3,(H,15,17).
What are the key properties of 3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione?
3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione has a molecular weight of 250.34 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 114160159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).