N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide

C20H27N3O3 — CID 108922052

IUPACN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)NCC2CCN(C(=O)CC#N)CC2)c1C
InChIInChI=1S/C20H27N3O3/c1-14-4-5-15(2)20(16(14)3)26-13-18(24)22-12-17-7-10-23(11-8-17)19(25)6-9-21/h4-5,17H,6-8,10-13H2,1-3H3,(H,22,24)
InChIKeySAKYWEYIGPCOTR-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.26
Rot. Bonds6

About N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide

N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide (PubChem CID 108922052) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide
PubChem CID108922052
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC NameN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide
SMILESCc1ccc(C)c(OCC(=O)NCC2CCN(C(=O)CC#N)CC2)c1C
InChIInChI=1S/C20H27N3O3/c1-14-4-5-15(2)20(16(14)3)26-13-18(24)22-12-17-7-10-23(11-8-17)19(25)6-9-21/h4-5,17H,6-8,10-13H2,1-3H3,(H,22,24)
InChIKeySAKYWEYIGPCOTR-UHFFFAOYSA-N
XLogP2.26
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide
CID 108922060
2-cyano-N-[[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]methyl]acetamide
CID 108922041
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(4-methylphenyl)acetamide
CID 108922214
2-(2-tert-butyl-4-methylphenoxy)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]acetamide
CID 108922038
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]propanamide
CID 108922132
2-cyano-N-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propyl]acetamide
CID 108924299
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide
CID 108922134
2-(3-amino-2,6-dimethylphenoxy)-N-(cyclopropylmethyl)acetamide
CID 62019069
2-cyano-N-[[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]methyl]acetamide
CID 108922137
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-(2-methoxyphenyl)propanamide
CID 108922222
2-cyano-N-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]methyl]acetamide
CID 108922213
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide
CID 108922290

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide?
The IUPAC name of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide (CID 108922052) is N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide.
What is the SMILES notation for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide?
The canonical SMILES for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide is Cc1ccc(C)c(OCC(=O)NCC2CCN(C(=O)CC#N)CC2)c1C.
What is the InChIKey of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide?
The InChIKey is SAKYWEYIGPCOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14-4-5-15(2)20(16(14)3)26-13-18(24)22-12-17-7-10-23(11-8-17)19(25)6-9-21/h4-5,17H,6-8,10-13H2,1-3H3,(H,22,24).
What are the key properties of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide?
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide has a molecular weight of 357.45 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide is sourced from PubChem (CID 108922052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).