3,6-diethyl-2-hydroxy-1,4-dimethyl-3,6-dihydro-2H-azepin-7-one

C12H21NO2 — CID 143689645

IUPAC3,6-diethyl-2-hydroxy-1,4-dimethyl-3,6-dihydro-2H-azepin-7-one
SMILESCCC1C=C(C)C(CC)C(O)N(C)C1=O
InChIInChI=1S/C12H21NO2/c1-5-9-7-8(3)10(6-2)12(15)13(4)11(9)14/h7,9-10,12,15H,5-6H2,1-4H3
InChIKeyFGEMXXOXTBWFAV-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.78
Rot. Bonds2

About 3,6-diethyl-2-hydroxy-1,4-dimethyl-3,6-dihydro-2H-azepin-7-one

3,6-diethyl-2-hydroxy-1,4-dimethyl-3,6-dihydro-2H-azepin-7-one (PubChem CID 143689645) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3,6-diethyl-2-hydroxy-1,4-dimethyl-3,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name3,6-diethyl-2-hydroxy-1,4-dimethyl-3,6-dihydro-2H-azepin-7-one
PubChem CID143689645
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3,6-diethyl-2-hydroxy-1,4-dimethyl-3,6-dihydro-2H-azepin-7-one
SMILESCCC1C=C(C)C(CC)C(O)N(C)C1=O
InChIInChI=1S/C12H21NO2/c1-5-9-7-8(3)10(6-2)12(15)13(4)11(9)14/h7,9-10,12,15H,5-6H2,1-4H3
InChIKeyFGEMXXOXTBWFAV-UHFFFAOYSA-N
XLogP1.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-N,N,7-trimethylnon-4-enamide
CID 91392114
(E)-8-hydroxy-N,N,7-trimethylnon-4-enamide
CID 143932155
(5E,7S)-7-(hydroxymethyl)-1-methyl-3,4,7,8-tetrahydro-2H-azonin-9-one
CID 10976141
N-ethyl-N-(2-hydroxyethyl)cyclopent-3-ene-1-carboxamide
CID 64767100
N-(3-hydroxypropyl)-N-propan-2-ylcyclopent-3-ene-1-carboxamide
CID 64767188
N-(2-hydroxyethyl)-N-propylcyclopent-3-ene-1-carboxamide
CID 64767368
N-butyl-N-(2-hydroxyethyl)cyclopent-3-ene-1-carboxamide
CID 64767369
(E)-N,N-diethyl-6-hydroxy-3,4,7-trimethyloct-3-enamide
CID 101075964
N-(5-hydroxypentyl)-N-methylcyclopent-3-ene-1-carboxamide
CID 107202259
N-(3-hydroxybutyl)-N-methylcyclopent-3-ene-1-carboxamide
CID 115691631
N-ethyl-N-(3-hydroxypropyl)cyclopent-3-ene-1-carboxamide
CID 115771738
(5Z)-7-(hydroxymethyl)-1-methyl-3,4,7,8-tetrahydro-2H-azonin-9-one
CID 133682541

Frequently Asked Questions

What is the IUPAC name of 3,6-diethyl-2-hydroxy-1,4-dimethyl-3,6-dihydro-2H-azepin-7-one?
The IUPAC name of 3,6-diethyl-2-hydroxy-1,4-dimethyl-3,6-dihydro-2H-azepin-7-one (CID 143689645) is 3,6-diethyl-2-hydroxy-1,4-dimethyl-3,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for 3,6-diethyl-2-hydroxy-1,4-dimethyl-3,6-dihydro-2H-azepin-7-one?
The canonical SMILES for 3,6-diethyl-2-hydroxy-1,4-dimethyl-3,6-dihydro-2H-azepin-7-one is CCC1C=C(C)C(CC)C(O)N(C)C1=O.
What is the InChIKey of 3,6-diethyl-2-hydroxy-1,4-dimethyl-3,6-dihydro-2H-azepin-7-one?
The InChIKey is FGEMXXOXTBWFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-5-9-7-8(3)10(6-2)12(15)13(4)11(9)14/h7,9-10,12,15H,5-6H2,1-4H3.
What are the key properties of 3,6-diethyl-2-hydroxy-1,4-dimethyl-3,6-dihydro-2H-azepin-7-one?
3,6-diethyl-2-hydroxy-1,4-dimethyl-3,6-dihydro-2H-azepin-7-one has a molecular weight of 211.30 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethyl-2-hydroxy-1,4-dimethyl-3,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 143689645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).