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

C19H29NO3 — CID 22754678

IUPACN-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxymethyl]prop-2-enamide
SMILESC=CC(=O)NCOCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H29NO3/c1-8-16(21)20-12-23-11-13-9-14(18(2,3)4)17(22)15(10-13)19(5,6)7/h8-10,22H,1,11-12H2,2-7H3,(H,20,21)
InChIKeyQLARJGZMKICHSE-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.76
Rot. Bonds5

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

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxymethyl]prop-2-enamide (PubChem CID 22754678) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxymethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxymethyl]prop-2-enamide
PubChem CID22754678
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxymethyl]prop-2-enamide
SMILESC=CC(=O)NCOCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H29NO3/c1-8-16(21)20-12-23-11-13-9-14(18(2,3)4)17(22)15(10-13)19(5,6)7/h8-10,22H,1,11-12H2,2-7H3,(H,20,21)
InChIKeyQLARJGZMKICHSE-UHFFFAOYSA-N
XLogP3.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxymethyl]prop-2-enamide?
The IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxymethyl]prop-2-enamide (CID 22754678) is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxymethyl]prop-2-enamide.
What is the SMILES notation for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxymethyl]prop-2-enamide?
The canonical SMILES for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxymethyl]prop-2-enamide is C=CC(=O)NCOCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxymethyl]prop-2-enamide?
The InChIKey is QLARJGZMKICHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-8-16(21)20-12-23-11-13-9-14(18(2,3)4)17(22)15(10-13)19(5,6)7/h8-10,22H,1,11-12H2,2-7H3,(H,20,21).
What are the key properties of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxymethyl]prop-2-enamide?
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxymethyl]prop-2-enamide has a molecular weight of 319.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxymethyl]prop-2-enamide is sourced from PubChem (CID 22754678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).