1-(3,5-dimethylphenyl)-3-methyl-1,5-diazocan-2-one

C15H22N2O — CID 117015023

IUPAC1-(3,5-dimethylphenyl)-3-methyl-1,5-diazocan-2-one
SMILESCc1cc(C)cc(N2CCCNCC(C)C2=O)c1
InChIInChI=1S/C15H22N2O/c1-11-7-12(2)9-14(8-11)17-6-4-5-16-10-13(3)15(17)18/h7-9,13,16H,4-6,10H2,1-3H3
InChIKeyXBFVVFUMTVAPET-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.27
Rot. Bonds1

About 1-(3,5-dimethylphenyl)-3-methyl-1,5-diazocan-2-one

1-(3,5-dimethylphenyl)-3-methyl-1,5-diazocan-2-one (PubChem CID 117015023) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-methyl-1,5-diazocan-2-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-methyl-1,5-diazocan-2-one
PubChem CID117015023
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-(3,5-dimethylphenyl)-3-methyl-1,5-diazocan-2-one
SMILESCc1cc(C)cc(N2CCCNCC(C)C2=O)c1
InChIInChI=1S/C15H22N2O/c1-11-7-12(2)9-14(8-11)17-6-4-5-16-10-13(3)15(17)18/h7-9,13,16H,4-6,10H2,1-3H3
InChIKeyXBFVVFUMTVAPET-UHFFFAOYSA-N
XLogP2.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-methyl-2-oxo-1,5-diazocan-1-yl)benzonitrile
CID 117015060
1,3-dimethyl-1,5-diazocan-2-one
CID 13418870
1-(3,5-dimethylphenyl)-2-oxo-N-(piperidin-3-ylmethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119462684
3-methyl-1-(3-methylphenyl)piperidin-2-one
CID 21249686
1-(3,5-dimethylphenyl)pyrrolidin-2-one
CID 847897
1-(3,5-dimethylphenyl)-3-(piperazine-1-carbonyl)pyrrolidin-2-one
CID 119402342
1-(3,5-dimethylphenyl)-N-methyl-2-oxo-N-pyrrolidin-3-ylpyrrolidine-3-carboxamide;hydrochloride
CID 119552795
3-methyl-1-(2-methylpropyl)-1,5-diazocan-2-one
CID 117014993
1-(3,5-dimethylphenyl)-3-methyl-1,4-diazocane
CID 117016333
2-(3,5-dimethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79945097
1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrrolidin-2-one
CID 170055626
4-(5-bromofuran-2-yl)-6-methyl-1,4-diazepan-5-one
CID 115100366

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-methyl-1,5-diazocan-2-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-methyl-1,5-diazocan-2-one (CID 117015023) is 1-(3,5-dimethylphenyl)-3-methyl-1,5-diazocan-2-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-methyl-1,5-diazocan-2-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-methyl-1,5-diazocan-2-one is Cc1cc(C)cc(N2CCCNCC(C)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-methyl-1,5-diazocan-2-one?
The InChIKey is XBFVVFUMTVAPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-11-7-12(2)9-14(8-11)17-6-4-5-16-10-13(3)15(17)18/h7-9,13,16H,4-6,10H2,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-methyl-1,5-diazocan-2-one?
1-(3,5-dimethylphenyl)-3-methyl-1,5-diazocan-2-one has a molecular weight of 246.35 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-methyl-1,5-diazocan-2-one is sourced from PubChem (CID 117015023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).