2-(2-tert-butyl-4-methylphenoxy)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]acetamide

C22H31N3O3 — CID 108922038

IUPAC2-(2-tert-butyl-4-methylphenoxy)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]acetamide
SMILESCc1ccc(OCC(=O)NCC2CCN(C(=O)CC#N)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C22H31N3O3/c1-16-5-6-19(18(13-16)22(2,3)4)28-15-20(26)24-14-17-8-11-25(12-9-17)21(27)7-10-23/h5-6,13,17H,7-9,11-12,14-15H2,1-4H3,(H,24,26)
InChIKeyJRZUBBOJPPAJTN-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.94
Rot. Bonds6

About 2-(2-tert-butyl-4-methylphenoxy)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]acetamide

2-(2-tert-butyl-4-methylphenoxy)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]acetamide (PubChem CID 108922038) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-methylphenoxy)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-tert-butyl-4-methylphenoxy)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]acetamide
PubChem CID108922038
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name2-(2-tert-butyl-4-methylphenoxy)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]acetamide
SMILESCc1ccc(OCC(=O)NCC2CCN(C(=O)CC#N)CC2)c(C(C)(C)C)c1
InChIInChI=1S/C22H31N3O3/c1-16-5-6-19(18(13-16)22(2,3)4)28-15-20(26)24-14-17-8-11-25(12-9-17)21(27)7-10-23/h5-6,13,17H,7-9,11-12,14-15H2,1-4H3,(H,24,26)
InChIKeyJRZUBBOJPPAJTN-UHFFFAOYSA-N
XLogP2.94
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(4-methylphenyl)acetamide
CID 108922214
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108922052
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3,3-dimethylbutanamide
CID 108564984
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide
CID 108922106
2-cyano-N-[[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]methyl]acetamide
CID 108922137
methyl 2-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767585
2-cyano-N-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]methyl]acetamide
CID 108922213
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]propanamide
CID 108922132
2-cyano-N-[[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]methyl]acetamide
CID 108922041
2-cyano-N-[[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]methyl]acetamide
CID 108922055
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-4-fluorobenzamide
CID 108549411
N-[1-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperidin-4-yl]-3-hydroxybenzamide
CID 108558293

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4-methylphenoxy)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]acetamide?
The IUPAC name of 2-(2-tert-butyl-4-methylphenoxy)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]acetamide (CID 108922038) is 2-(2-tert-butyl-4-methylphenoxy)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2-(2-tert-butyl-4-methylphenoxy)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]acetamide?
The canonical SMILES for 2-(2-tert-butyl-4-methylphenoxy)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]acetamide is Cc1ccc(OCC(=O)NCC2CCN(C(=O)CC#N)CC2)c(C(C)(C)C)c1.
What is the InChIKey of 2-(2-tert-butyl-4-methylphenoxy)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]acetamide?
The InChIKey is JRZUBBOJPPAJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-16-5-6-19(18(13-16)22(2,3)4)28-15-20(26)24-14-17-8-11-25(12-9-17)21(27)7-10-23/h5-6,13,17H,7-9,11-12,14-15H2,1-4H3,(H,24,26).
What are the key properties of 2-(2-tert-butyl-4-methylphenoxy)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]acetamide?
2-(2-tert-butyl-4-methylphenoxy)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]acetamide has a molecular weight of 385.51 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4-methylphenoxy)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 108922038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).