phenyl 4-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]piperidine-1-carboxylate

C23H28N2O4 — CID 108560995

IUPACphenyl 4-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]piperidine-1-carboxylate
SMILESCc1ccc(C)c(OCC(=O)NC2CCN(C(=O)Oc3ccccc3)CC2)c1C
InChIInChI=1S/C23H28N2O4/c1-16-9-10-17(2)22(18(16)3)28-15-21(26)24-19-11-13-25(14-12-19)23(27)29-20-7-5-4-6-8-20/h4-10,19H,11-15H2,1-3H3,(H,24,26)
InChIKeyWTJWKQCCDKZSRI-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.77
Rot. Bonds5

About phenyl 4-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]piperidine-1-carboxylate

phenyl 4-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]piperidine-1-carboxylate (PubChem CID 108560995) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is phenyl 4-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]piperidine-1-carboxylate
PubChem CID108560995
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namephenyl 4-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]piperidine-1-carboxylate
SMILESCc1ccc(C)c(OCC(=O)NC2CCN(C(=O)Oc3ccccc3)CC2)c1C
InChIInChI=1S/C23H28N2O4/c1-16-9-10-17(2)22(18(16)3)28-15-21(26)24-19-11-13-25(14-12-19)23(27)29-20-7-5-4-6-8-20/h4-10,19H,11-15H2,1-3H3,(H,24,26)
InChIKeyWTJWKQCCDKZSRI-UHFFFAOYSA-N
XLogP3.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-phenylacetyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108553233
N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108553275
N-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108553287
N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108553254
N-[1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108553238
tert-butyl 4-[[2-(2,6-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 55986374
2-(4-chlorophenyl)-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108565232
N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108553251
2-methyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108558496
N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]naphthalene-1-carboxamide
CID 108554034
ethyl 4-[[2-(4-phenylphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 4009402
2-methylpropyl N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]carbamate
CID 108565236

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of phenyl 4-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]piperidine-1-carboxylate (CID 108560995) is phenyl 4-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for phenyl 4-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for phenyl 4-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]piperidine-1-carboxylate is Cc1ccc(C)c(OCC(=O)NC2CCN(C(=O)Oc3ccccc3)CC2)c1C.
What is the InChIKey of phenyl 4-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]piperidine-1-carboxylate?
The InChIKey is WTJWKQCCDKZSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-16-9-10-17(2)22(18(16)3)28-15-21(26)24-19-11-13-25(14-12-19)23(27)29-20-7-5-4-6-8-20/h4-10,19H,11-15H2,1-3H3,(H,24,26).
What are the key properties of phenyl 4-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]piperidine-1-carboxylate?
phenyl 4-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]piperidine-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108560995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).