3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methyl-N-phenylbutanamide

C20H23NO3 — CID 123146064

IUPAC3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methyl-N-phenylbutanamide
SMILESC=c1c(C)c(O)c(=C)c(C(C)(C)CC(=O)Nc2ccccc2)c1O
InChIInChI=1S/C20H23NO3/c1-12-13(2)19(24)17(14(3)18(12)23)20(4,5)11-16(22)21-15-9-7-6-8-10-15/h6-10,23-24H,2-3,11H2,1,4-5H3,(H,21,22)
InChIKeyBUCILBLOZHRHNQ-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.53
Rot. Bonds4

About 3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methyl-N-phenylbutanamide

3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methyl-N-phenylbutanamide (PubChem CID 123146064) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methyl-N-phenylbutanamide.

Molecular Properties

Compound Name3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methyl-N-phenylbutanamide
PubChem CID123146064
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methyl-N-phenylbutanamide
SMILESC=c1c(C)c(O)c(=C)c(C(C)(C)CC(=O)Nc2ccccc2)c1O
InChIInChI=1S/C20H23NO3/c1-12-13(2)19(24)17(14(3)18(12)23)20(4,5)11-16(22)21-15-9-7-6-8-10-15/h6-10,23-24H,2-3,11H2,1,4-5H3,(H,21,22)
InChIKeyBUCILBLOZHRHNQ-UHFFFAOYSA-N
XLogP2.53
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-3-propylquinolin-2(1H)-one
CID 54680429
3-Butyl-4-hydroxy-1H-quinolin-2-one
CID 54684097
4-Hydroxy-3-pentyl-1H-quinolin-2-one
CID 54684098
3-Hexyl-4-hydroxy-1H-quinolin-2-one
CID 54684099
(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-N-phenylpenta-2,4-dienamide
CID 118721166
3-Heptyl-4-hydroxy-1H-quinolin-2-one
CID 54679563
4-Hydroxy-3-nonyl-2(1H)-quinolinone
CID 54680837
(2Z,4E)-N-(4-aminophenyl)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienamide
CID 118721168
1-Hydroxy-N-phenylcyclohexanecarboxamide
CID 564629
2,4-Dimethyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 3108155
1-(4,5-dihydroxycyclohepta-1,4,6-trien-1-yl)-N-[3-fluoro-5-[(E)-2-methylpent-1-enyl]phenyl]cyclopropane-1-carboxamide
CID 156480558
2-hydroxy-N-phenylcyclohexene-1-carboxamide
CID 54697873

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methyl-N-phenylbutanamide?
The IUPAC name of 3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methyl-N-phenylbutanamide (CID 123146064) is 3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methyl-N-phenylbutanamide.
What is the SMILES notation for 3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methyl-N-phenylbutanamide?
The canonical SMILES for 3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methyl-N-phenylbutanamide is C=c1c(C)c(O)c(=C)c(C(C)(C)CC(=O)Nc2ccccc2)c1O.
What is the InChIKey of 3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methyl-N-phenylbutanamide?
The InChIKey is BUCILBLOZHRHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-12-13(2)19(24)17(14(3)18(12)23)20(4,5)11-16(22)21-15-9-7-6-8-10-15/h6-10,23-24H,2-3,11H2,1,4-5H3,(H,21,22).
What are the key properties of 3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methyl-N-phenylbutanamide?
3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methyl-N-phenylbutanamide has a molecular weight of 325.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydroxy-4-methyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-3-methyl-N-phenylbutanamide is sourced from PubChem (CID 123146064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).