2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-methyl-N-(1-prop-2-ynylpiperidin-4-yl)acetamide

C21H31N3O2 — CID 22048564

IUPAC2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-methyl-N-(1-prop-2-ynylpiperidin-4-yl)acetamide
SMILESC#CCN1CCC(N(C)C(=O)COc2c(C)c(C)c(N)c(C)c2C)CC1
InChIInChI=1S/C21H31N3O2/c1-7-10-24-11-8-18(9-12-24)23(6)19(25)13-26-21-16(4)14(2)20(22)15(3)17(21)5/h1,18H,8-13,22H2,2-6H3
InChIKeyBTXSQWIHWSHZFP-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.44
Rot. Bonds5

About 2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-methyl-N-(1-prop-2-ynylpiperidin-4-yl)acetamide

2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-methyl-N-(1-prop-2-ynylpiperidin-4-yl)acetamide (PubChem CID 22048564) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-methyl-N-(1-prop-2-ynylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-methyl-N-(1-prop-2-ynylpiperidin-4-yl)acetamide
PubChem CID22048564
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-methyl-N-(1-prop-2-ynylpiperidin-4-yl)acetamide
SMILESC#CCN1CCC(N(C)C(=O)COc2c(C)c(C)c(N)c(C)c2C)CC1
InChIInChI=1S/C21H31N3O2/c1-7-10-24-11-8-18(9-12-24)23(6)19(25)13-26-21-16(4)14(2)20(22)15(3)17(21)5/h1,18H,8-13,22H2,2-6H3
InChIKeyBTXSQWIHWSHZFP-UHFFFAOYSA-N
XLogP2.44
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-methyl-N-(1-prop-2-ynylpiperidin-4-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-methyl-N-(1-prop-2-ynylpiperidin-4-yl)acetamide?
The IUPAC name of 2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-methyl-N-(1-prop-2-ynylpiperidin-4-yl)acetamide (CID 22048564) is 2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-methyl-N-(1-prop-2-ynylpiperidin-4-yl)acetamide.
What is the SMILES notation for 2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-methyl-N-(1-prop-2-ynylpiperidin-4-yl)acetamide?
The canonical SMILES for 2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-methyl-N-(1-prop-2-ynylpiperidin-4-yl)acetamide is C#CCN1CCC(N(C)C(=O)COc2c(C)c(C)c(N)c(C)c2C)CC1.
What is the InChIKey of 2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-methyl-N-(1-prop-2-ynylpiperidin-4-yl)acetamide?
The InChIKey is BTXSQWIHWSHZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-7-10-24-11-8-18(9-12-24)23(6)19(25)13-26-21-16(4)14(2)20(22)15(3)17(21)5/h1,18H,8-13,22H2,2-6H3.
What are the key properties of 2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-methyl-N-(1-prop-2-ynylpiperidin-4-yl)acetamide?
2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-methyl-N-(1-prop-2-ynylpiperidin-4-yl)acetamide has a molecular weight of 357.50 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,3,5,6-tetramethylphenoxy)-N-methyl-N-(1-prop-2-ynylpiperidin-4-yl)acetamide is sourced from PubChem (CID 22048564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).