6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one

C19H35NO — CID 20872073

IUPAC6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one
SMILESCCCCC1CC(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O
InChIInChI=1S/C19H35NO/c1-9-10-11-14-12-15(18(2,3)4)16(19(5,6)7)13-20(8)17(14)21/h14H,9-13H2,1-8H3
InChIKeyULINCCJFVPSIAN-UHFFFAOYSA-N
MW293.50 g/mol
LogP5.04
Rot. Bonds3

About 6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one

6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one (PubChem CID 20872073) has the molecular formula C19H35NO and a molecular weight of 293.50 g/mol. Its IUPAC name is 6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one
PubChem CID20872073
Molecular FormulaC19H35NO
Molecular Weight293.50 g/mol
Exact Mass293.27
IUPAC Name6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one
SMILESCCCCC1CC(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O
InChIInChI=1S/C19H35NO/c1-9-10-11-14-12-15(18(2,3)4)16(19(5,6)7)13-20(8)17(14)21/h14H,9-13H2,1-8H3
InChIKeyULINCCJFVPSIAN-UHFFFAOYSA-N
XLogP5.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonanamide
CID 445411
7,9-Dimethyl-6-hexadecenoic acid pyrrolidide
CID 73835834
4-[3-Oxo-3-(1-pyrrolidinyl)propyl]-1-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]piperidine
CID 25450048
1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one
CID 20871979
3-Butyl-5,6-ditert-butyl-1-methyl-3,4-dihydropyridin-2-one
CID 20872072
6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione
CID 20872075
4-butyl-6,7-ditert-butyl-1-methyl-4,5-dihydro-3H-azepin-2-one
CID 20872140
3-Butyl-5,6-ditert-butyl-1,2,3,4-tetrahydroazepin-7-one
CID 20872197
5,6-Ditert-butyl-1-methyl-3-propyl-3,4-dihydropyridin-2-one
CID 23552338
3,4-ditert-butyl-1-methyl-6-propyl-5,6-dihydro-2H-azepin-7-one
CID 23552340
3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione
CID 23552342
6,7-ditert-butyl-1-methyl-4-propyl-4,5-dihydro-3H-azepin-2-one
CID 23552349

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one?
The IUPAC name of 6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one (CID 20872073) is 6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for 6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one?
The canonical SMILES for 6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one is CCCCC1CC(C(C)(C)C)=C(C(C)(C)C)CN(C)C1=O.
What is the InChIKey of 6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one?
The InChIKey is ULINCCJFVPSIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO/c1-9-10-11-14-12-15(18(2,3)4)16(19(5,6)7)13-20(8)17(14)21/h14H,9-13H2,1-8H3.
What are the key properties of 6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one?
6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one has a molecular weight of 293.50 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3,4-ditert-butyl-1-methyl-5,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 20872073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).