7,7-dimethyl-1-[(4-methylphenyl)methyl]-1,5-diazocan-2-one

C16H24N2O — CID 117014946

IUPAC7,7-dimethyl-1-[(4-methylphenyl)methyl]-1,5-diazocan-2-one
SMILESCc1ccc(CN2CC(C)(C)CNCCC2=O)cc1
InChIInChI=1S/C16H24N2O/c1-13-4-6-14(7-5-13)10-18-12-16(2,3)11-17-9-8-15(18)19/h4-7,17H,8-12H2,1-3H3
InChIKeyNCTDTSZVSKVJHY-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.34
Rot. Bonds2

About 7,7-dimethyl-1-[(4-methylphenyl)methyl]-1,5-diazocan-2-one

7,7-dimethyl-1-[(4-methylphenyl)methyl]-1,5-diazocan-2-one (PubChem CID 117014946) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 7,7-dimethyl-1-[(4-methylphenyl)methyl]-1,5-diazocan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-[(4-methylphenyl)methyl]-1,5-diazocan-2-one
PubChem CID117014946
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name7,7-dimethyl-1-[(4-methylphenyl)methyl]-1,5-diazocan-2-one
SMILESCc1ccc(CN2CC(C)(C)CNCCC2=O)cc1
InChIInChI=1S/C16H24N2O/c1-13-4-6-14(7-5-13)10-18-12-16(2,3)11-17-9-8-15(18)19/h4-7,17H,8-12H2,1-3H3
InChIKeyNCTDTSZVSKVJHY-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-[(4-methylphenyl)methyl]-1,5-diazocan-2-one?
The IUPAC name of 7,7-dimethyl-1-[(4-methylphenyl)methyl]-1,5-diazocan-2-one (CID 117014946) is 7,7-dimethyl-1-[(4-methylphenyl)methyl]-1,5-diazocan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-[(4-methylphenyl)methyl]-1,5-diazocan-2-one?
The canonical SMILES for 7,7-dimethyl-1-[(4-methylphenyl)methyl]-1,5-diazocan-2-one is Cc1ccc(CN2CC(C)(C)CNCCC2=O)cc1.
What is the InChIKey of 7,7-dimethyl-1-[(4-methylphenyl)methyl]-1,5-diazocan-2-one?
The InChIKey is NCTDTSZVSKVJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-13-4-6-14(7-5-13)10-18-12-16(2,3)11-17-9-8-15(18)19/h4-7,17H,8-12H2,1-3H3.
What are the key properties of 7,7-dimethyl-1-[(4-methylphenyl)methyl]-1,5-diazocan-2-one?
7,7-dimethyl-1-[(4-methylphenyl)methyl]-1,5-diazocan-2-one has a molecular weight of 260.38 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-[(4-methylphenyl)methyl]-1,5-diazocan-2-one is sourced from PubChem (CID 117014946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).