1-pentyl-3-phenyl-1,4-diazepane-2,5-dione

C16H22N2O2 — CID 64883359

IUPAC1-pentyl-3-phenyl-1,4-diazepane-2,5-dione
SMILESCCCCCN1CCC(=O)NC(c2ccccc2)C1=O
InChIInChI=1S/C16H22N2O2/c1-2-3-7-11-18-12-10-14(19)17-15(16(18)20)13-8-5-4-6-9-13/h4-6,8-9,15H,2-3,7,10-12H2,1H3,(H,17,19)
InChIKeyKIEPJMJKESWLGA-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.27
Rot. Bonds5

About 1-pentyl-3-phenyl-1,4-diazepane-2,5-dione

1-pentyl-3-phenyl-1,4-diazepane-2,5-dione (PubChem CID 64883359) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-pentyl-3-phenyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-pentyl-3-phenyl-1,4-diazepane-2,5-dione
PubChem CID64883359
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-pentyl-3-phenyl-1,4-diazepane-2,5-dione
SMILESCCCCCN1CCC(=O)NC(c2ccccc2)C1=O
InChIInChI=1S/C16H22N2O2/c1-2-3-7-11-18-12-10-14(19)17-15(16(18)20)13-8-5-4-6-9-13/h4-6,8-9,15H,2-3,7,10-12H2,1H3,(H,17,19)
InChIKeyKIEPJMJKESWLGA-UHFFFAOYSA-N
XLogP2.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-phenyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-pentyl-3-phenyl-1,4-diazepane-2,5-dione (CID 64883359) is 1-pentyl-3-phenyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-pentyl-3-phenyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-pentyl-3-phenyl-1,4-diazepane-2,5-dione is CCCCCN1CCC(=O)NC(c2ccccc2)C1=O.
What is the InChIKey of 1-pentyl-3-phenyl-1,4-diazepane-2,5-dione?
The InChIKey is KIEPJMJKESWLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-3-7-11-18-12-10-14(19)17-15(16(18)20)13-8-5-4-6-9-13/h4-6,8-9,15H,2-3,7,10-12H2,1H3,(H,17,19).
What are the key properties of 1-pentyl-3-phenyl-1,4-diazepane-2,5-dione?
1-pentyl-3-phenyl-1,4-diazepane-2,5-dione has a molecular weight of 274.36 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-phenyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).