N-[2-(2-tert-butylphenoxy)ethyl]-2-[3-(1-hydroxyethenyl)-4-pyridinyl]-N-methylacetamide

C22H28N2O3 — CID 161451755

IUPACN-[2-(2-tert-butylphenoxy)ethyl]-2-[3-(1-hydroxyethenyl)-4-pyridinyl]-N-methylacetamide
SMILESC=C(O)c1cnccc1CC(=O)N(C)CCOc1ccccc1C(C)(C)C
InChIInChI=1S/C22H28N2O3/c1-16(25)18-15-23-11-10-17(18)14-21(26)24(5)12-13-27-20-9-7-6-8-19(20)22(2,3)4/h6-11,15,25H,1,12-14H2,2-5H3
InChIKeyGNLNSNPMQWFZSA-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.99
Rot. Bonds7

About N-[2-(2-tert-butylphenoxy)ethyl]-2-[3-(1-hydroxyethenyl)-4-pyridinyl]-N-methylacetamide

N-[2-(2-tert-butylphenoxy)ethyl]-2-[3-(1-hydroxyethenyl)-4-pyridinyl]-N-methylacetamide (PubChem CID 161451755) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)ethyl]-2-[3-(1-hydroxyethenyl)-4-pyridinyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)ethyl]-2-[3-(1-hydroxyethenyl)-4-pyridinyl]-N-methylacetamide
PubChem CID161451755
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC NameN-[2-(2-tert-butylphenoxy)ethyl]-2-[3-(1-hydroxyethenyl)-4-pyridinyl]-N-methylacetamide
SMILESC=C(O)c1cnccc1CC(=O)N(C)CCOc1ccccc1C(C)(C)C
InChIInChI=1S/C22H28N2O3/c1-16(25)18-15-23-11-10-17(18)14-21(26)24(5)12-13-27-20-9-7-6-8-19(20)22(2,3)4/h6-11,15,25H,1,12-14H2,2-5H3
InChIKeyGNLNSNPMQWFZSA-UHFFFAOYSA-N
XLogP3.99
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-2-[3-(1-hydroxyethenyl)-4-pyridinyl]-N-methylacetamide?
The IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-2-[3-(1-hydroxyethenyl)-4-pyridinyl]-N-methylacetamide (CID 161451755) is N-[2-(2-tert-butylphenoxy)ethyl]-2-[3-(1-hydroxyethenyl)-4-pyridinyl]-N-methylacetamide.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)ethyl]-2-[3-(1-hydroxyethenyl)-4-pyridinyl]-N-methylacetamide?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)ethyl]-2-[3-(1-hydroxyethenyl)-4-pyridinyl]-N-methylacetamide is C=C(O)c1cnccc1CC(=O)N(C)CCOc1ccccc1C(C)(C)C.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)ethyl]-2-[3-(1-hydroxyethenyl)-4-pyridinyl]-N-methylacetamide?
The InChIKey is GNLNSNPMQWFZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-16(25)18-15-23-11-10-17(18)14-21(26)24(5)12-13-27-20-9-7-6-8-19(20)22(2,3)4/h6-11,15,25H,1,12-14H2,2-5H3.
What are the key properties of N-[2-(2-tert-butylphenoxy)ethyl]-2-[3-(1-hydroxyethenyl)-4-pyridinyl]-N-methylacetamide?
N-[2-(2-tert-butylphenoxy)ethyl]-2-[3-(1-hydroxyethenyl)-4-pyridinyl]-N-methylacetamide has a molecular weight of 368.48 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)ethyl]-2-[3-(1-hydroxyethenyl)-4-pyridinyl]-N-methylacetamide is sourced from PubChem (CID 161451755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).