2-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

C20H25NO3 — CID 4215149

IUPAC2-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESCC1(C)CC(=O)C(CC(=O)NC2CCCc3ccccc32)C(=O)C1
InChIInChI=1S/C20H25NO3/c1-20(2)11-17(22)15(18(23)12-20)10-19(24)21-16-9-5-7-13-6-3-4-8-14(13)16/h3-4,6,8,15-16H,5,7,9-12H2,1-2H3,(H,21,24)
InChIKeyPGYDDYNMKSRBMJ-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.14
Rot. Bonds3

About 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

2-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (PubChem CID 4215149) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.

Molecular Properties

Compound Name2-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
PubChem CID4215149
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESCC1(C)CC(=O)C(CC(=O)NC2CCCc3ccccc32)C(=O)C1
InChIInChI=1S/C20H25NO3/c1-20(2)11-17(22)15(18(23)12-20)10-19(24)21-16-9-5-7-13-6-3-4-8-14(13)16/h3-4,6,8,15-16H,5,7,9-12H2,1-2H3,(H,21,24)
InChIKeyPGYDDYNMKSRBMJ-UHFFFAOYSA-N
XLogP3.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The IUPAC name of 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (CID 4215149) is 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.
What is the SMILES notation for 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The canonical SMILES for 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is CC1(C)CC(=O)C(CC(=O)NC2CCCc3ccccc32)C(=O)C1.
What is the InChIKey of 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The InChIKey is PGYDDYNMKSRBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-20(2)11-17(22)15(18(23)12-20)10-19(24)21-16-9-5-7-13-6-3-4-8-14(13)16/h3-4,6,8,15-16H,5,7,9-12H2,1-2H3,(H,21,24).
What are the key properties of 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
2-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide has a molecular weight of 327.42 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is sourced from PubChem (CID 4215149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).