1-(1,2,5,7-tetramethyl-2,3,6,7-tetrahydroazepin-4-yl)ethanone

C12H21NO — CID 20672114

IUPAC1-(1,2,5,7-tetramethyl-2,3,6,7-tetrahydroazepin-4-yl)ethanone
SMILESCC(=O)C1=C(C)CC(C)N(C)C(C)C1
InChIInChI=1S/C12H21NO/c1-8-6-9(2)13(5)10(3)7-12(8)11(4)14/h9-10H,6-7H2,1-5H3
InChIKeyJIZVLSHIAJYYBZ-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.39
Rot. Bonds1

About 1-(1,2,5,7-tetramethyl-2,3,6,7-tetrahydroazepin-4-yl)ethanone

1-(1,2,5,7-tetramethyl-2,3,6,7-tetrahydroazepin-4-yl)ethanone (PubChem CID 20672114) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(1,2,5,7-tetramethyl-2,3,6,7-tetrahydroazepin-4-yl)ethanone.

Molecular Properties

Compound Name1-(1,2,5,7-tetramethyl-2,3,6,7-tetrahydroazepin-4-yl)ethanone
PubChem CID20672114
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(1,2,5,7-tetramethyl-2,3,6,7-tetrahydroazepin-4-yl)ethanone
SMILESCC(=O)C1=C(C)CC(C)N(C)C(C)C1
InChIInChI=1S/C12H21NO/c1-8-6-9(2)13(5)10(3)7-12(8)11(4)14/h9-10H,6-7H2,1-5H3
InChIKeyJIZVLSHIAJYYBZ-UHFFFAOYSA-N
XLogP2.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 536539
1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 76702888
(2S)-1,2,4,5-tetramethyl-2,3-dihydropyridin-6-one
CID 174095161
5-acetyl-2,4-dimethyl-2,3-dihydropyran-6-one
CID 71436491
2-hydroxy-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)propan-1-one
CID 103430580
(Z)-5-(2,4-dimethylcyclopenten-1-yl)-4-ethyl-3-propan-2-ylhex-4-en-2-one
CID 70991047
(3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid
CID 68968098
1-[(1R,6R)-6-acetyl-3,4-dimethylcyclohex-3-en-1-yl]ethanone
CID 130648203
1-[(2R,5S)-2,3,4,5-tetramethylcyclopent-3-en-1-yl]ethanone
CID 59930804
1-(2-hydroxy-4-propan-2-ylcyclopenten-1-yl)ethanone
CID 140897721
methyl (4S)-2,4-dimethylcyclopentene-1-carboxylate
CID 58200009
1-(2-hydroxy-3,5-dimethylcyclohexen-1-yl)ethanone
CID 140897650

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,5,7-tetramethyl-2,3,6,7-tetrahydroazepin-4-yl)ethanone?
The IUPAC name of 1-(1,2,5,7-tetramethyl-2,3,6,7-tetrahydroazepin-4-yl)ethanone (CID 20672114) is 1-(1,2,5,7-tetramethyl-2,3,6,7-tetrahydroazepin-4-yl)ethanone.
What is the SMILES notation for 1-(1,2,5,7-tetramethyl-2,3,6,7-tetrahydroazepin-4-yl)ethanone?
The canonical SMILES for 1-(1,2,5,7-tetramethyl-2,3,6,7-tetrahydroazepin-4-yl)ethanone is CC(=O)C1=C(C)CC(C)N(C)C(C)C1.
What is the InChIKey of 1-(1,2,5,7-tetramethyl-2,3,6,7-tetrahydroazepin-4-yl)ethanone?
The InChIKey is JIZVLSHIAJYYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-8-6-9(2)13(5)10(3)7-12(8)11(4)14/h9-10H,6-7H2,1-5H3.
What are the key properties of 1-(1,2,5,7-tetramethyl-2,3,6,7-tetrahydroazepin-4-yl)ethanone?
1-(1,2,5,7-tetramethyl-2,3,6,7-tetrahydroazepin-4-yl)ethanone has a molecular weight of 195.31 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,5,7-tetramethyl-2,3,6,7-tetrahydroazepin-4-yl)ethanone is sourced from PubChem (CID 20672114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).