N-[3-tert-butyl-4-hydroxy-5-(2-methylpentan-2-yl)phenyl]prop-2-enamide

C19H29NO2 — CID 21321077

IUPACN-[3-tert-butyl-4-hydroxy-5-(2-methylpentan-2-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C(C)(C)C)c(O)c(C(C)(C)CCC)c1
InChIInChI=1S/C19H29NO2/c1-8-10-19(6,7)15-12-13(20-16(21)9-2)11-14(17(15)22)18(3,4)5/h9,11-12,22H,2,8,10H2,1,3-7H3,(H,20,21)
InChIKeyJIOYPGYQBLRCCK-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.89
Rot. Bonds5

About N-[3-tert-butyl-4-hydroxy-5-(2-methylpentan-2-yl)phenyl]prop-2-enamide

N-[3-tert-butyl-4-hydroxy-5-(2-methylpentan-2-yl)phenyl]prop-2-enamide (PubChem CID 21321077) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is N-[3-tert-butyl-4-hydroxy-5-(2-methylpentan-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-tert-butyl-4-hydroxy-5-(2-methylpentan-2-yl)phenyl]prop-2-enamide
PubChem CID21321077
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC NameN-[3-tert-butyl-4-hydroxy-5-(2-methylpentan-2-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C(C)(C)C)c(O)c(C(C)(C)CCC)c1
InChIInChI=1S/C19H29NO2/c1-8-10-19(6,7)15-12-13(20-16(21)9-2)11-14(17(15)22)18(3,4)5/h9,11-12,22H,2,8,10H2,1,3-7H3,(H,20,21)
InChIKeyJIOYPGYQBLRCCK-UHFFFAOYSA-N
XLogP4.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-ditert-butyl-4-hydroxyphenyl)octanamide
CID 14988663
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide
CID 21163605
3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
CID 54423476
N-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanamide
CID 171977413
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxymethyl]prop-2-enamide
CID 22754678
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
4-(3,5-ditert-butyl-4-hydroxyanilino)-2-methylidene-4-oxobutanoic acid
CID 21321063
3-tert-butyl-2-hydroxy-6-methyl-5-(2-methylpentan-2-yl)benzoic acid
CID 19822805
N-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 174817495
N-(3,5-ditert-butyl-4-hydroxyphenyl)-10-hydrazinyl-10-oxodecanamide
CID 19902400
2-[4-hydroxy-3,5-bis(2-methylheptan-2-yl)phenyl]ethyl prop-2-enoate
CID 87831386
4-[4-hydroxy-3,5-bis(2-methylpentan-2-yl)phenoxy]-4-oxobut-2-enoic acid
CID 173459983

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-4-hydroxy-5-(2-methylpentan-2-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-tert-butyl-4-hydroxy-5-(2-methylpentan-2-yl)phenyl]prop-2-enamide (CID 21321077) is N-[3-tert-butyl-4-hydroxy-5-(2-methylpentan-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-tert-butyl-4-hydroxy-5-(2-methylpentan-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-tert-butyl-4-hydroxy-5-(2-methylpentan-2-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(C(C)(C)C)c(O)c(C(C)(C)CCC)c1.
What is the InChIKey of N-[3-tert-butyl-4-hydroxy-5-(2-methylpentan-2-yl)phenyl]prop-2-enamide?
The InChIKey is JIOYPGYQBLRCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-8-10-19(6,7)15-12-13(20-16(21)9-2)11-14(17(15)22)18(3,4)5/h9,11-12,22H,2,8,10H2,1,3-7H3,(H,20,21).
What are the key properties of N-[3-tert-butyl-4-hydroxy-5-(2-methylpentan-2-yl)phenyl]prop-2-enamide?
N-[3-tert-butyl-4-hydroxy-5-(2-methylpentan-2-yl)phenyl]prop-2-enamide has a molecular weight of 303.45 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-4-hydroxy-5-(2-methylpentan-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 21321077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).