N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide

C18H27NO2 — CID 21163605

IUPACN-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H27NO2/c1-8-15(20)19-11-12-9-13(17(2,3)4)16(21)14(10-12)18(5,6)7/h8-10,21H,1,11H2,2-7H3,(H,19,20)
InChIKeyFICIMVBBIKUYAY-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.79
Rot. Bonds3

About N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide (PubChem CID 21163605) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide
PubChem CID21163605
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H27NO2/c1-8-15(20)19-11-12-9-13(17(2,3)4)16(21)14(10-12)18(5,6)7/h8-10,21H,1,11H2,2-7H3,(H,19,20)
InChIKeyFICIMVBBIKUYAY-UHFFFAOYSA-N
XLogP3.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxymethyl]prop-2-enamide
CID 22754678
N-[3-tert-butyl-4-hydroxy-5-(2-methylpentan-2-yl)phenyl]prop-2-enamide
CID 21321077
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
N-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]prop-2-enamide
CID 126687828
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(4-hydroxyphenyl)methyl]propanamide
CID 118527259
4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate
CID 545786
3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol
CID 90659435
1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea
CID 15620960
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
2,6-ditert-butyl-4-pent-4-enylphenol
CID 22463031
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane
CID 18542035

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide?
The IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide (CID 21163605) is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide is C=CC(=O)NCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide?
The InChIKey is FICIMVBBIKUYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-8-15(20)19-11-12-9-13(17(2,3)4)16(21)14(10-12)18(5,6)7/h8-10,21H,1,11H2,2-7H3,(H,19,20).
What are the key properties of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide?
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide has a molecular weight of 289.42 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 21163605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).