4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methyl-N-(3-methylbutyl)but-3-enamide

C19H29NO4 — CID 123267612

IUPAC4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methyl-N-(3-methylbutyl)but-3-enamide
SMILESCc1c(C)c(O)c(C=CC(C)(O)C(=O)NCCC(C)C)c(C)c1O
InChIInChI=1S/C19H29NO4/c1-11(2)8-10-20-18(23)19(6,24)9-7-15-14(5)16(21)12(3)13(4)17(15)22/h7,9,11,21-22,24H,8,10H2,1-6H3,(H,20,23)
InChIKeyNVKWAPFKBBSDMD-UHFFFAOYSA-N
MW335.44 g/mol
LogP2.95
Rot. Bonds6

About 4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methyl-N-(3-methylbutyl)but-3-enamide

4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methyl-N-(3-methylbutyl)but-3-enamide (PubChem CID 123267612) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is 4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methyl-N-(3-methylbutyl)but-3-enamide.

Molecular Properties

Compound Name4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methyl-N-(3-methylbutyl)but-3-enamide
PubChem CID123267612
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methyl-N-(3-methylbutyl)but-3-enamide
SMILESCc1c(C)c(O)c(C=CC(C)(O)C(=O)NCCC(C)C)c(C)c1O
InChIInChI=1S/C19H29NO4/c1-11(2)8-10-20-18(23)19(6,24)9-7-15-14(5)16(21)12(3)13(4)17(15)22/h7,9,11,21-22,24H,8,10H2,1-6H3,(H,20,23)
InChIKeyNVKWAPFKBBSDMD-UHFFFAOYSA-N
XLogP2.95
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-methyl-N-(3-methylbutyl)propanamide
CID 104936395
2-hydroxy-2-methyl-N-(4-methylpentyl)propanamide
CID 104936584
tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate
CID 108864561
N-(3,5-dimethylphenyl)-2,2-dimethyl-N'-(3-methylbutyl)propanediamide
CID 108966265
1,3-bis(3-methylbutyl)urea
CID 22563958
tert-butyl N-[4-(3-methylbutylamino)-4-oxobutyl]carbamate
CID 24689253
2-hydroxy-2-methyl-N-(5-methylhexyl)propanamide
CID 103430276
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(3-methylbutyl)heptanamide
CID 3089865
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(3-methylbutyl)nonanamide
CID 3089869
3,3-dimethyl-N-(3-methylbutyl)butanamide
CID 4634731
8-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluoro-N-(3-methylbutyl)octanamide
CID 5227176
2,2-dimethyl-N-(3-methylbutyl)-N'-(2-phenylethyl)propanediamide
CID 108963827

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methyl-N-(3-methylbutyl)but-3-enamide?
The IUPAC name of 4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methyl-N-(3-methylbutyl)but-3-enamide (CID 123267612) is 4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methyl-N-(3-methylbutyl)but-3-enamide.
What is the SMILES notation for 4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methyl-N-(3-methylbutyl)but-3-enamide?
The canonical SMILES for 4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methyl-N-(3-methylbutyl)but-3-enamide is Cc1c(C)c(O)c(C=CC(C)(O)C(=O)NCCC(C)C)c(C)c1O.
What is the InChIKey of 4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methyl-N-(3-methylbutyl)but-3-enamide?
The InChIKey is NVKWAPFKBBSDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-11(2)8-10-20-18(23)19(6,24)9-7-15-14(5)16(21)12(3)13(4)17(15)22/h7,9,11,21-22,24H,8,10H2,1-6H3,(H,20,23).
What are the key properties of 4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methyl-N-(3-methylbutyl)but-3-enamide?
4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methyl-N-(3-methylbutyl)but-3-enamide has a molecular weight of 335.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydroxy-3,4,6-trimethylphenyl)-2-hydroxy-2-methyl-N-(3-methylbutyl)but-3-enamide is sourced from PubChem (CID 123267612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).