1-(4-methyl-1,4-diazepan-1-yl)-2-phenoxyethanone

C14H20N2O2 — CID 17148763

IUPAC1-(4-methyl-1,4-diazepan-1-yl)-2-phenoxyethanone
SMILESCN1CCCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C14H20N2O2/c1-15-8-5-9-16(11-10-15)14(17)12-18-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
InChIKeyDXLSRDRVKDFGBU-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.23
Rot. Bonds3

About 1-(4-methyl-1,4-diazepan-1-yl)-2-phenoxyethanone

1-(4-methyl-1,4-diazepan-1-yl)-2-phenoxyethanone (PubChem CID 17148763) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-(4-methyl-1,4-diazepan-1-yl)-2-phenoxyethanone.

Molecular Properties

Compound Name1-(4-methyl-1,4-diazepan-1-yl)-2-phenoxyethanone
PubChem CID17148763
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1-(4-methyl-1,4-diazepan-1-yl)-2-phenoxyethanone
SMILESCN1CCCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C14H20N2O2/c1-15-8-5-9-16(11-10-15)14(17)12-18-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
InChIKeyDXLSRDRVKDFGBU-UHFFFAOYSA-N
XLogP1.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-phenoxyethanone?
The IUPAC name of 1-(4-methyl-1,4-diazepan-1-yl)-2-phenoxyethanone (CID 17148763) is 1-(4-methyl-1,4-diazepan-1-yl)-2-phenoxyethanone.
What is the SMILES notation for 1-(4-methyl-1,4-diazepan-1-yl)-2-phenoxyethanone?
The canonical SMILES for 1-(4-methyl-1,4-diazepan-1-yl)-2-phenoxyethanone is CN1CCCN(C(=O)COc2ccccc2)CC1.
What is the InChIKey of 1-(4-methyl-1,4-diazepan-1-yl)-2-phenoxyethanone?
The InChIKey is DXLSRDRVKDFGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-15-8-5-9-16(11-10-15)14(17)12-18-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3.
What are the key properties of 1-(4-methyl-1,4-diazepan-1-yl)-2-phenoxyethanone?
1-(4-methyl-1,4-diazepan-1-yl)-2-phenoxyethanone has a molecular weight of 248.33 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,4-diazepan-1-yl)-2-phenoxyethanone is sourced from PubChem (CID 17148763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).