4-(2-ethyl-6-methylphenyl)-7,7-dimethyl-1,4-diazepan-5-one

C16H24N2O — CID 117023411

IUPAC4-(2-ethyl-6-methylphenyl)-7,7-dimethyl-1,4-diazepan-5-one
SMILESCCc1cccc(C)c1N1CCNC(C)(C)CC1=O
InChIInChI=1S/C16H24N2O/c1-5-13-8-6-7-12(2)15(13)18-10-9-17-16(3,4)11-14(18)19/h6-8,17H,5,9-11H2,1-4H3
InChIKeyBZRUAURISNHBNY-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.66
Rot. Bonds2

About 4-(2-ethyl-6-methylphenyl)-7,7-dimethyl-1,4-diazepan-5-one

4-(2-ethyl-6-methylphenyl)-7,7-dimethyl-1,4-diazepan-5-one (PubChem CID 117023411) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-(2-ethyl-6-methylphenyl)-7,7-dimethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(2-ethyl-6-methylphenyl)-7,7-dimethyl-1,4-diazepan-5-one
PubChem CID117023411
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-(2-ethyl-6-methylphenyl)-7,7-dimethyl-1,4-diazepan-5-one
SMILESCCc1cccc(C)c1N1CCNC(C)(C)CC1=O
InChIInChI=1S/C16H24N2O/c1-5-13-8-6-7-12(2)15(13)18-10-9-17-16(3,4)11-14(18)19/h6-8,17H,5,9-11H2,1-4H3
InChIKeyBZRUAURISNHBNY-UHFFFAOYSA-N
XLogP2.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-ethyl-6-methylphenyl)-1,4-diazocan-5-one
CID 117015355
1-(2-ethyl-6-methylphenyl)-3,3-dimethyl-1,4-diazocane
CID 117016490
1-(2-ethyl-6-methylphenyl)-3-methyl-1,4-diazocan-2-one
CID 117016262
4-(4-chlorophenyl)-7,7-dimethyl-1,4-diazepan-5-one
CID 117023419
4-(2,6-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one
CID 117023674
1-(2,6-diethylphenyl)imidazolidin-2-one
CID 115370429
1-(2-ethyl-6-methylphenyl)pyrrolidine
CID 168515642
1-(2-ethyl-6-methylphenyl)piperidin-4-one
CID 117028332
1-(2-ethyl-6-methylphenyl)-3-hydroxypiperidin-2-one
CID 117014103
1-(2-ethyl-6-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669897
2-(2-ethyl-6-methylphenyl)-1,2,5-thiadiazolidine 1,1-dioxide
CID 117002992
1-(2-ethyl-6-methylphenyl)azetidin-3-amine
CID 117002804

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-6-methylphenyl)-7,7-dimethyl-1,4-diazepan-5-one?
The IUPAC name of 4-(2-ethyl-6-methylphenyl)-7,7-dimethyl-1,4-diazepan-5-one (CID 117023411) is 4-(2-ethyl-6-methylphenyl)-7,7-dimethyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(2-ethyl-6-methylphenyl)-7,7-dimethyl-1,4-diazepan-5-one?
The canonical SMILES for 4-(2-ethyl-6-methylphenyl)-7,7-dimethyl-1,4-diazepan-5-one is CCc1cccc(C)c1N1CCNC(C)(C)CC1=O.
What is the InChIKey of 4-(2-ethyl-6-methylphenyl)-7,7-dimethyl-1,4-diazepan-5-one?
The InChIKey is BZRUAURISNHBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-5-13-8-6-7-12(2)15(13)18-10-9-17-16(3,4)11-14(18)19/h6-8,17H,5,9-11H2,1-4H3.
What are the key properties of 4-(2-ethyl-6-methylphenyl)-7,7-dimethyl-1,4-diazepan-5-one?
4-(2-ethyl-6-methylphenyl)-7,7-dimethyl-1,4-diazepan-5-one has a molecular weight of 260.38 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-6-methylphenyl)-7,7-dimethyl-1,4-diazepan-5-one is sourced from PubChem (CID 117023411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).