4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-one

C17H32N2O — CID 62612022

IUPAC4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-one
SMILESCN1CCCN(CC2CC(C(C)(C)C)CCC2=O)CC1
InChIInChI=1S/C17H32N2O/c1-17(2,3)15-6-7-16(20)14(12-15)13-19-9-5-8-18(4)10-11-19/h14-15H,5-13H2,1-4H3
InChIKeyWWJBIFPPTYVNCK-UHFFFAOYSA-N
MW280.46 g/mol
LogP2.66
Rot. Bonds2

About 4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-one

4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-one (PubChem CID 62612022) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-one
PubChem CID62612022
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-one
SMILESCN1CCCN(CC2CC(C(C)(C)C)CCC2=O)CC1
InChIInChI=1S/C17H32N2O/c1-17(2,3)15-6-7-16(20)14(12-15)13-19-9-5-8-18(4)10-11-19/h14-15H,5-13H2,1-4H3
InChIKeyWWJBIFPPTYVNCK-UHFFFAOYSA-N
XLogP2.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-one (CID 62612022) is 4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-one is CN1CCCN(CC2CC(C(C)(C)C)CCC2=O)CC1.
What is the InChIKey of 4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-one?
The InChIKey is WWJBIFPPTYVNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-17(2,3)15-6-7-16(20)14(12-15)13-19-9-5-8-18(4)10-11-19/h14-15H,5-13H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-one?
4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-one has a molecular weight of 280.46 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-one is sourced from PubChem (CID 62612022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).