2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide

C16H23N3O2 — CID 63062702

IUPAC2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
SMILESCC(C)(C)NCc1ccc(OCC(=O)NCCC#N)cc1
InChIInChI=1S/C16H23N3O2/c1-16(2,3)19-11-13-5-7-14(8-6-13)21-12-15(20)18-10-4-9-17/h5-8,19H,4,10-12H2,1-3H3,(H,18,20)
InChIKeyIFBVTYVJNGAJPR-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.98
Rot. Bonds7

About 2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide

2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide (PubChem CID 63062702) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
PubChem CID63062702
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
SMILESCC(C)(C)NCc1ccc(OCC(=O)NCCC#N)cc1
InChIInChI=1S/C16H23N3O2/c1-16(2,3)19-11-13-5-7-14(8-6-13)21-12-15(20)18-10-4-9-17/h5-8,19H,4,10-12H2,1-3H3,(H,18,20)
InChIKeyIFBVTYVJNGAJPR-UHFFFAOYSA-N
XLogP1.98
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 63055877
2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 78933215
2-[4-(cyanomethyl)phenoxy]-N-(3-cyanopropyl)acetamide
CID 75454453
2-[4-[(1S)-1-aminopropyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 78936989
N-(2-cyanoethyl)-2-[[6-(ethylaminomethyl)-3-pyridinyl]oxy]acetamide
CID 79776242
2-(4-chlorophenoxy)-N-(3-cyanopropyl)acetamide
CID 62668489
5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 79795043
2-[4-(cyanomethyl)phenoxy]-N-ethylacetamide
CID 24702557
2-(4-cyanophenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 8781293
2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide
CID 107718715
2-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]-N-(2-cyanoethyl)acetamide
CID 107718150
2-(2-acetyl-5-methoxyphenoxy)-N-(2-cyanoethyl)acetamide
CID 115280511

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide (CID 63062702) is 2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide is CC(C)(C)NCc1ccc(OCC(=O)NCCC#N)cc1.
What is the InChIKey of 2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide?
The InChIKey is IFBVTYVJNGAJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-16(2,3)19-11-13-5-7-14(8-6-13)21-12-15(20)18-10-4-9-17/h5-8,19H,4,10-12H2,1-3H3,(H,18,20).
What are the key properties of 2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide?
2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide has a molecular weight of 289.38 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(tert-butylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 63062702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).