ethane;3-methyl-N-(4-methylphenyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

C25H37NO3 — CID 164565518

IUPACethane;3-methyl-N-(4-methylphenyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC.CC.CC1=C(C)C(=O)C(C(C)(C)CC(=O)Nc2ccc(C)cc2)=C(C)C1=O
InChIInChI=1S/C21H25NO3.2C2H6/c1-12-7-9-16(10-8-12)22-17(23)11-21(5,6)18-15(4)19(24)13(2)14(3)20(18)25;2*1-2/h7-10H,11H2,1-6H3,(H,22,23);2*1-2H3
InChIKeyCTQSBXOBSJJGTA-UHFFFAOYSA-N
MW399.58 g/mol
LogP6.21
Rot. Bonds4

About ethane;3-methyl-N-(4-methylphenyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

ethane;3-methyl-N-(4-methylphenyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (PubChem CID 164565518) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is ethane;3-methyl-N-(4-methylphenyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

Molecular Properties

Compound Nameethane;3-methyl-N-(4-methylphenyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
PubChem CID164565518
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Nameethane;3-methyl-N-(4-methylphenyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
SMILESCC.CC.CC1=C(C)C(=O)C(C(C)(C)CC(=O)Nc2ccc(C)cc2)=C(C)C1=O
InChIInChI=1S/C21H25NO3.2C2H6/c1-12-7-9-16(10-8-12)22-17(23)11-21(5,6)18-15(4)19(24)13(2)14(3)20(18)25;2*1-2/h7-10H,11H2,1-6H3,(H,22,23);2*1-2H3
InChIKeyCTQSBXOBSJJGTA-UHFFFAOYSA-N
XLogP6.21
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-N-(4-methylphenyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The IUPAC name of ethane;3-methyl-N-(4-methylphenyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (CID 164565518) is ethane;3-methyl-N-(4-methylphenyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.
What is the SMILES notation for ethane;3-methyl-N-(4-methylphenyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The canonical SMILES for ethane;3-methyl-N-(4-methylphenyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is CC.CC.CC1=C(C)C(=O)C(C(C)(C)CC(=O)Nc2ccc(C)cc2)=C(C)C1=O.
What is the InChIKey of ethane;3-methyl-N-(4-methylphenyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
The InChIKey is CTQSBXOBSJJGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3.2C2H6/c1-12-7-9-16(10-8-12)22-17(23)11-21(5,6)18-15(4)19(24)13(2)14(3)20(18)25;2*1-2/h7-10H,11H2,1-6H3,(H,22,23);2*1-2H3.
What are the key properties of ethane;3-methyl-N-(4-methylphenyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?
ethane;3-methyl-N-(4-methylphenyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide has a molecular weight of 399.58 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-N-(4-methylphenyl)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is sourced from PubChem (CID 164565518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).