3-butyl-5,6-ditert-butyl-1,2,3,4-tetrahydroazepin-7-one

C18H33NO — CID 20872197

IUPAC3-butyl-5,6-ditert-butyl-1,2,3,4-tetrahydroazepin-7-one
SMILESCCCCC1CNC(=O)C(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C18H33NO/c1-8-9-10-13-11-14(17(2,3)4)15(18(5,6)7)16(20)19-12-13/h13H,8-12H2,1-7H3,(H,19,20)
InChIKeyIFUGGYBOMDXLBM-UHFFFAOYSA-N
MW279.47 g/mol
LogP4.70
Rot. Bonds3

About 3-butyl-5,6-ditert-butyl-1,2,3,4-tetrahydroazepin-7-one

3-butyl-5,6-ditert-butyl-1,2,3,4-tetrahydroazepin-7-one (PubChem CID 20872197) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 3-butyl-5,6-ditert-butyl-1,2,3,4-tetrahydroazepin-7-one.

Molecular Properties

Compound Name3-butyl-5,6-ditert-butyl-1,2,3,4-tetrahydroazepin-7-one
PubChem CID20872197
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name3-butyl-5,6-ditert-butyl-1,2,3,4-tetrahydroazepin-7-one
SMILESCCCCC1CNC(=O)C(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C18H33NO/c1-8-9-10-13-11-14(17(2,3)4)15(18(5,6)7)16(20)19-12-13/h13H,8-12H2,1-7H3,(H,19,20)
InChIKeyIFUGGYBOMDXLBM-UHFFFAOYSA-N
XLogP4.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-ethyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonanamide
CID 445411
(3R,11S,Z)-3,11-diethyl-7-methylazacyclotetradec-6-en-2-one
CID 163319715
6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one
CID 20872073
2,6,6-trimethyl-N-pentylcyclohexene-1-carboxamide
CID 21064443
3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one
CID 23552340
2,2-dimethyl-N-(2-methylpropyl)-3-(2,3,3-trimethylcyclopenten-1-yl)propanamide
CID 70544396
(2E,6E,10E)-N-hexadecyl-2,3,4-trimethyldodeca-2,6,10-trienamide
CID 87717614
2-methyl-N-[2-(4-methyl-1,5-dipropyl-2,3,6,7-tetrahydroinden-1-yl)ethyl]cyclohexene-1-carboxamide
CID 138614261
N,2,3-tributylhept-2-enamide
CID 139641351
2-methyl-N,3-dioctylundec-2-enamide
CID 141277198
(2E)-2-[cyclopropyl-(2,4,4-trimethylcyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide
CID 143246576
(2E)-2-[cyclopropyl-(2,4,4-trimethyl-6-methylidenecyclohexen-1-yl)methylidene]-N-ethyl-3-methylbut-3-enamide
CID 143246784

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,6-ditert-butyl-1,2,3,4-tetrahydroazepin-7-one?
The IUPAC name of 3-butyl-5,6-ditert-butyl-1,2,3,4-tetrahydroazepin-7-one (CID 20872197) is 3-butyl-5,6-ditert-butyl-1,2,3,4-tetrahydroazepin-7-one.
What is the SMILES notation for 3-butyl-5,6-ditert-butyl-1,2,3,4-tetrahydroazepin-7-one?
The canonical SMILES for 3-butyl-5,6-ditert-butyl-1,2,3,4-tetrahydroazepin-7-one is CCCCC1CNC(=O)C(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 3-butyl-5,6-ditert-butyl-1,2,3,4-tetrahydroazepin-7-one?
The InChIKey is IFUGGYBOMDXLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-8-9-10-13-11-14(17(2,3)4)15(18(5,6)7)16(20)19-12-13/h13H,8-12H2,1-7H3,(H,19,20).
What are the key properties of 3-butyl-5,6-ditert-butyl-1,2,3,4-tetrahydroazepin-7-one?
3-butyl-5,6-ditert-butyl-1,2,3,4-tetrahydroazepin-7-one has a molecular weight of 279.47 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,6-ditert-butyl-1,2,3,4-tetrahydroazepin-7-one is sourced from PubChem (CID 20872197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).