1-(4-methoxyphenyl)-1,4-diazocan-5-one

C13H18N2O2 — CID 117015473

IUPAC1-(4-methoxyphenyl)-1,4-diazocan-5-one
SMILESCOc1ccc(N2CCCC(=O)NCC2)cc1
InChIInChI=1S/C13H18N2O2/c1-17-12-6-4-11(5-7-12)15-9-2-3-13(16)14-8-10-15/h4-7H,2-3,8-10H2,1H3,(H,14,16)
InChIKeyXSEZGCWELYYCEH-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.41
Rot. Bonds2

About 1-(4-methoxyphenyl)-1,4-diazocan-5-one

1-(4-methoxyphenyl)-1,4-diazocan-5-one (PubChem CID 117015473) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-1,4-diazocan-5-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-1,4-diazocan-5-one
PubChem CID117015473
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-(4-methoxyphenyl)-1,4-diazocan-5-one
SMILESCOc1ccc(N2CCCC(=O)NCC2)cc1
InChIInChI=1S/C13H18N2O2/c1-17-12-6-4-11(5-7-12)15-9-2-3-13(16)14-8-10-15/h4-7H,2-3,8-10H2,1H3,(H,14,16)
InChIKeyXSEZGCWELYYCEH-UHFFFAOYSA-N
XLogP1.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-1,4-diazocan-5-one
CID 117015442
1-(4-methoxyphenyl)piperidine
CID 10130315
1-(3-methylphenyl)-1,4-diazocan-5-one
CID 117015438
ethane;ethene;1-(4-methoxyphenyl)piperidine
CID 144518047
1-(4-methoxyphenyl)-1,4-diazepane-2,5-dione
CID 64955856
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-2-one
CID 110682116
1-[4-[(1S)-1-aminoethyl]phenyl]-1,4-diazepan-5-one
CID 63369103
1-(4-methoxyphenyl)piperazine;1-piperazin-1-ylethanone
CID 173297247
1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one
CID 167755010
butanedioic acid;1-(4-methoxyphenyl)piperazine
CID 18545024
1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one
CID 78941118
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111182203

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-1,4-diazocan-5-one?
The IUPAC name of 1-(4-methoxyphenyl)-1,4-diazocan-5-one (CID 117015473) is 1-(4-methoxyphenyl)-1,4-diazocan-5-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-1,4-diazocan-5-one?
The canonical SMILES for 1-(4-methoxyphenyl)-1,4-diazocan-5-one is COc1ccc(N2CCCC(=O)NCC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-1,4-diazocan-5-one?
The InChIKey is XSEZGCWELYYCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-17-12-6-4-11(5-7-12)15-9-2-3-13(16)14-8-10-15/h4-7H,2-3,8-10H2,1H3,(H,14,16).
What are the key properties of 1-(4-methoxyphenyl)-1,4-diazocan-5-one?
1-(4-methoxyphenyl)-1,4-diazocan-5-one has a molecular weight of 234.30 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-1,4-diazocan-5-one is sourced from PubChem (CID 117015473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).