1-(3-phenylbutyl)-1,4-diazepane-2,5-dione

C15H20N2O2 — CID 64969982

IUPAC1-(3-phenylbutyl)-1,4-diazepane-2,5-dione
SMILESCC(CCN1CCC(=O)NCC1=O)c1ccccc1
InChIInChI=1S/C15H20N2O2/c1-12(13-5-3-2-4-6-13)7-9-17-10-8-14(18)16-11-15(17)19/h2-6,12H,7-11H2,1H3,(H,16,18)
InChIKeyFARNHGYRENPLOJ-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.53
Rot. Bonds4

About 1-(3-phenylbutyl)-1,4-diazepane-2,5-dione

1-(3-phenylbutyl)-1,4-diazepane-2,5-dione (PubChem CID 64969982) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-(3-phenylbutyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3-phenylbutyl)-1,4-diazepane-2,5-dione
PubChem CID64969982
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-(3-phenylbutyl)-1,4-diazepane-2,5-dione
SMILESCC(CCN1CCC(=O)NCC1=O)c1ccccc1
InChIInChI=1S/C15H20N2O2/c1-12(13-5-3-2-4-6-13)7-9-17-10-8-14(18)16-11-15(17)19/h2-6,12H,7-11H2,1H3,(H,16,18)
InChIKeyFARNHGYRENPLOJ-UHFFFAOYSA-N
XLogP1.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylbutyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3-phenylbutyl)-1,4-diazepane-2,5-dione (CID 64969982) is 1-(3-phenylbutyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3-phenylbutyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3-phenylbutyl)-1,4-diazepane-2,5-dione is CC(CCN1CCC(=O)NCC1=O)c1ccccc1.
What is the InChIKey of 1-(3-phenylbutyl)-1,4-diazepane-2,5-dione?
The InChIKey is FARNHGYRENPLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12(13-5-3-2-4-6-13)7-9-17-10-8-14(18)16-11-15(17)19/h2-6,12H,7-11H2,1H3,(H,16,18).
What are the key properties of 1-(3-phenylbutyl)-1,4-diazepane-2,5-dione?
1-(3-phenylbutyl)-1,4-diazepane-2,5-dione has a molecular weight of 260.34 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylbutyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64969982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).