3-methyl-1-pent-4-ynyl-3-phenyl-1,4-diazepane-2,5-dione

C17H20N2O2 — CID 106222106

IUPAC3-methyl-1-pent-4-ynyl-3-phenyl-1,4-diazepane-2,5-dione
SMILESC#CCCCN1CCC(=O)NC(C)(c2ccccc2)C1=O
InChIInChI=1S/C17H20N2O2/c1-3-4-8-12-19-13-11-15(20)18-17(2,16(19)21)14-9-6-5-7-10-14/h1,5-7,9-10H,4,8,11-13H2,2H3,(H,18,20)
InChIKeyRJZFJBZLAOEJJM-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.66
Rot. Bonds4

About 3-methyl-1-pent-4-ynyl-3-phenyl-1,4-diazepane-2,5-dione

3-methyl-1-pent-4-ynyl-3-phenyl-1,4-diazepane-2,5-dione (PubChem CID 106222106) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-methyl-1-pent-4-ynyl-3-phenyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-pent-4-ynyl-3-phenyl-1,4-diazepane-2,5-dione
PubChem CID106222106
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-methyl-1-pent-4-ynyl-3-phenyl-1,4-diazepane-2,5-dione
SMILESC#CCCCN1CCC(=O)NC(C)(c2ccccc2)C1=O
InChIInChI=1S/C17H20N2O2/c1-3-4-8-12-19-13-11-15(20)18-17(2,16(19)21)14-9-6-5-7-10-14/h1,5-7,9-10H,4,8,11-13H2,2H3,(H,18,20)
InChIKeyRJZFJBZLAOEJJM-UHFFFAOYSA-N
XLogP1.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.66
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-methyl-1-pent-4-ynyl-3-phenyl-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

Related Compounds

1-(3-methoxypropyl)-3-methyl-3-phenyl-1,4-diazepane-2,5-dione
CID 64881892
3-methyl-1-(3-methylbutyl)-3-phenyl-1,4-diazepane-2,5-dione
CID 64884629
1-(2-ethoxyethyl)-3-methyl-3-phenyl-1,4-diazepane-2,5-dione
CID 64882280
3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione
CID 106210859
3-methyl-1-pentyl-3-phenylpiperazine-2,5-dione
CID 64881358
1-(3-fluoropropyl)-3-methyl-3-phenylpiperazine-2,5-dione
CID 81110235
11-but-3-ynyl-7,11-diazaspiro[5.6]dodecane-8,12-dione
CID 64972524
3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione
CID 106222095
3-methyl-3-phenyl-1-(1,3-thiazol-2-ylmethyl)piperazine-2,5-dione
CID 64965769
3-methyl-3-phenyl-1-(thiophen-2-ylmethyl)piperazine-2,5-dione
CID 64881353
3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione
CID 114160159
3-cyclopropyl-3-methyl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione
CID 64962404

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-pent-4-ynyl-3-phenyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-methyl-1-pent-4-ynyl-3-phenyl-1,4-diazepane-2,5-dione (CID 106222106) is 3-methyl-1-pent-4-ynyl-3-phenyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-methyl-1-pent-4-ynyl-3-phenyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-methyl-1-pent-4-ynyl-3-phenyl-1,4-diazepane-2,5-dione is C#CCCCN1CCC(=O)NC(C)(c2ccccc2)C1=O.
What is the InChIKey of 3-methyl-1-pent-4-ynyl-3-phenyl-1,4-diazepane-2,5-dione?
The InChIKey is RJZFJBZLAOEJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-3-4-8-12-19-13-11-15(20)18-17(2,16(19)21)14-9-6-5-7-10-14/h1,5-7,9-10H,4,8,11-13H2,2H3,(H,18,20).
What are the key properties of 3-methyl-1-pent-4-ynyl-3-phenyl-1,4-diazepane-2,5-dione?
3-methyl-1-pent-4-ynyl-3-phenyl-1,4-diazepane-2,5-dione has a molecular weight of 284.36 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-pent-4-ynyl-3-phenyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 106222106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).