1-(3-methylphenyl)-1,4-diazocan-5-one

C13H18N2O — CID 117015438

IUPAC1-(3-methylphenyl)-1,4-diazocan-5-one
SMILESCc1cccc(N2CCCC(=O)NCC2)c1
InChIInChI=1S/C13H18N2O/c1-11-4-2-5-12(10-11)15-8-3-6-13(16)14-7-9-15/h2,4-5,10H,3,6-9H2,1H3,(H,14,16)
InChIKeyZQNQKOWFGREWMY-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.71
Rot. Bonds1

About 1-(3-methylphenyl)-1,4-diazocan-5-one

1-(3-methylphenyl)-1,4-diazocan-5-one (PubChem CID 117015438) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(3-methylphenyl)-1,4-diazocan-5-one.

Molecular Properties

Compound Name1-(3-methylphenyl)-1,4-diazocan-5-one
PubChem CID117015438
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-(3-methylphenyl)-1,4-diazocan-5-one
SMILESCc1cccc(N2CCCC(=O)NCC2)c1
InChIInChI=1S/C13H18N2O/c1-11-4-2-5-12(10-11)15-8-3-6-13(16)14-7-9-15/h2,4-5,10H,3,6-9H2,1H3,(H,14,16)
InChIKeyZQNQKOWFGREWMY-UHFFFAOYSA-N
XLogP1.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dimethylphenyl)-1,4-diazocan-5-one
CID 117015442
1-(4-methoxyphenyl)-1,4-diazocan-5-one
CID 117015473
1-(3-methylphenyl)piperidine;propane
CID 143942273
1-methyl-4-(3-methylphenyl)-1,4-diazepane
CID 118420862
1-(2-chlorophenyl)-1,4-diazocan-5-one
CID 117015458
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958401
5-[4-(3-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 110689681
7-methyl-3-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 129223538
1-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylpiperazine
CID 110705779
4-[4-(3-methylphenyl)piperazin-1-yl]cyclohexan-1-one
CID 114762012
ethane;4-methyl-1-(3-methylphenyl)piperidin-4-ol
CID 145068457

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-1,4-diazocan-5-one?
The IUPAC name of 1-(3-methylphenyl)-1,4-diazocan-5-one (CID 117015438) is 1-(3-methylphenyl)-1,4-diazocan-5-one.
What is the SMILES notation for 1-(3-methylphenyl)-1,4-diazocan-5-one?
The canonical SMILES for 1-(3-methylphenyl)-1,4-diazocan-5-one is Cc1cccc(N2CCCC(=O)NCC2)c1.
What is the InChIKey of 1-(3-methylphenyl)-1,4-diazocan-5-one?
The InChIKey is ZQNQKOWFGREWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-11-4-2-5-12(10-11)15-8-3-6-13(16)14-7-9-15/h2,4-5,10H,3,6-9H2,1H3,(H,14,16).
What are the key properties of 1-(3-methylphenyl)-1,4-diazocan-5-one?
1-(3-methylphenyl)-1,4-diazocan-5-one has a molecular weight of 218.30 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-1,4-diazocan-5-one is sourced from PubChem (CID 117015438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).