1-(2-phenylbutyl)-1,4-diazepan-2-one

C15H22N2O — CID 142705164

IUPAC1-(2-phenylbutyl)-1,4-diazepan-2-one
SMILESCCC(CN1CCCNCC1=O)c1ccccc1
InChIInChI=1S/C15H22N2O/c1-2-13(14-7-4-3-5-8-14)12-17-10-6-9-16-11-15(17)18/h3-5,7-8,13,16H,2,6,9-12H2,1H3
InChIKeyRECWZDHEMYMMCP-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.00
Rot. Bonds4

About 1-(2-phenylbutyl)-1,4-diazepan-2-one

1-(2-phenylbutyl)-1,4-diazepan-2-one (PubChem CID 142705164) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(2-phenylbutyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(2-phenylbutyl)-1,4-diazepan-2-one
PubChem CID142705164
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-(2-phenylbutyl)-1,4-diazepan-2-one
SMILESCCC(CN1CCCNCC1=O)c1ccccc1
InChIInChI=1S/C15H22N2O/c1-2-13(14-7-4-3-5-8-14)12-17-10-6-9-16-11-15(17)18/h3-5,7-8,13,16H,2,6,9-12H2,1H3
InChIKeyRECWZDHEMYMMCP-UHFFFAOYSA-N
XLogP2.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylbutyl)-1,4-diazepan-2-one?
The IUPAC name of 1-(2-phenylbutyl)-1,4-diazepan-2-one (CID 142705164) is 1-(2-phenylbutyl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-(2-phenylbutyl)-1,4-diazepan-2-one?
The canonical SMILES for 1-(2-phenylbutyl)-1,4-diazepan-2-one is CCC(CN1CCCNCC1=O)c1ccccc1.
What is the InChIKey of 1-(2-phenylbutyl)-1,4-diazepan-2-one?
The InChIKey is RECWZDHEMYMMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-2-13(14-7-4-3-5-8-14)12-17-10-6-9-16-11-15(17)18/h3-5,7-8,13,16H,2,6,9-12H2,1H3.
What are the key properties of 1-(2-phenylbutyl)-1,4-diazepan-2-one?
1-(2-phenylbutyl)-1,4-diazepan-2-one has a molecular weight of 246.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylbutyl)-1,4-diazepan-2-one is sourced from PubChem (CID 142705164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).