1-[4-(4-aminooxan-2-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone

C21H32N2O2 — CID 128879342

IUPAC1-[4-(4-aminooxan-2-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(CC(=O)N2CCC(C3CC(N)CCO3)CC2)c(C)c1
InChIInChI=1S/C21H32N2O2/c1-14-10-15(2)19(16(3)11-14)13-21(24)23-7-4-17(5-8-23)20-12-18(22)6-9-25-20/h10-11,17-18,20H,4-9,12-13,22H2,1-3H3
InChIKeyPRMDKXNUZBCIEG-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.90
Rot. Bonds3

About 1-[4-(4-aminooxan-2-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone

1-[4-(4-aminooxan-2-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone (PubChem CID 128879342) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[4-(4-aminooxan-2-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-aminooxan-2-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
PubChem CID128879342
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name1-[4-(4-aminooxan-2-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(CC(=O)N2CCC(C3CC(N)CCO3)CC2)c(C)c1
InChIInChI=1S/C21H32N2O2/c1-14-10-15(2)19(16(3)11-14)13-21(24)23-7-4-17(5-8-23)20-12-18(22)6-9-25-20/h10-11,17-18,20H,4-9,12-13,22H2,1-3H3
InChIKeyPRMDKXNUZBCIEG-UHFFFAOYSA-N
XLogP2.90
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminooxan-2-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 1-[4-(4-aminooxan-2-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone (CID 128879342) is 1-[4-(4-aminooxan-2-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 1-[4-(4-aminooxan-2-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 1-[4-(4-aminooxan-2-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone is Cc1cc(C)c(CC(=O)N2CCC(C3CC(N)CCO3)CC2)c(C)c1.
What is the InChIKey of 1-[4-(4-aminooxan-2-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is PRMDKXNUZBCIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-14-10-15(2)19(16(3)11-14)13-21(24)23-7-4-17(5-8-23)20-12-18(22)6-9-25-20/h10-11,17-18,20H,4-9,12-13,22H2,1-3H3.
What are the key properties of 1-[4-(4-aminooxan-2-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone?
1-[4-(4-aminooxan-2-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone has a molecular weight of 344.50 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminooxan-2-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 128879342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).