[(3R,5R)-1-(2-aminoethyl)-5-benzoylpiperidin-3-yl]-phenylmethanone

C21H24N2O2 — CID 69173427

IUPAC[(3R,5R)-1-(2-aminoethyl)-5-benzoylpiperidin-3-yl]-phenylmethanone
SMILESNCCN1C[C@H](C(=O)c2ccccc2)C[C@@H](C(=O)c2ccccc2)C1
InChIInChI=1S/C21H24N2O2/c22-11-12-23-14-18(20(24)16-7-3-1-4-8-16)13-19(15-23)21(25)17-9-5-2-6-10-17/h1-10,18-19H,11-15,22H2/t18-,19-/m1/s1
InChIKeyQLJKKNJUUXIIRB-RTBURBONSA-N
MW336.44 g/mol
LogP2.65
Rot. Bonds6

About [(3R,5R)-1-(2-aminoethyl)-5-benzoylpiperidin-3-yl]-phenylmethanone

[(3R,5R)-1-(2-aminoethyl)-5-benzoylpiperidin-3-yl]-phenylmethanone (PubChem CID 69173427) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is [(3R,5R)-1-(2-aminoethyl)-5-benzoylpiperidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,5R)-1-(2-aminoethyl)-5-benzoylpiperidin-3-yl]-phenylmethanone
PubChem CID69173427
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name[(3R,5R)-1-(2-aminoethyl)-5-benzoylpiperidin-3-yl]-phenylmethanone
SMILESNCCN1C[C@H](C(=O)c2ccccc2)C[C@@H](C(=O)c2ccccc2)C1
InChIInChI=1S/C21H24N2O2/c22-11-12-23-14-18(20(24)16-7-3-1-4-8-16)13-19(15-23)21(25)17-9-5-2-6-10-17/h1-10,18-19H,11-15,22H2/t18-,19-/m1/s1
InChIKeyQLJKKNJUUXIIRB-RTBURBONSA-N
XLogP2.65
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-(2-aminoethyl)-5-benzoylpiperidin-3-yl]-phenylmethanone?
The IUPAC name of [(3R,5R)-1-(2-aminoethyl)-5-benzoylpiperidin-3-yl]-phenylmethanone (CID 69173427) is [(3R,5R)-1-(2-aminoethyl)-5-benzoylpiperidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3R,5R)-1-(2-aminoethyl)-5-benzoylpiperidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3R,5R)-1-(2-aminoethyl)-5-benzoylpiperidin-3-yl]-phenylmethanone is NCCN1C[C@H](C(=O)c2ccccc2)C[C@@H](C(=O)c2ccccc2)C1.
What is the InChIKey of [(3R,5R)-1-(2-aminoethyl)-5-benzoylpiperidin-3-yl]-phenylmethanone?
The InChIKey is QLJKKNJUUXIIRB-RTBURBONSA-N. The full InChI is InChI=1S/C21H24N2O2/c22-11-12-23-14-18(20(24)16-7-3-1-4-8-16)13-19(15-23)21(25)17-9-5-2-6-10-17/h1-10,18-19H,11-15,22H2/t18-,19-/m1/s1.
What are the key properties of [(3R,5R)-1-(2-aminoethyl)-5-benzoylpiperidin-3-yl]-phenylmethanone?
[(3R,5R)-1-(2-aminoethyl)-5-benzoylpiperidin-3-yl]-phenylmethanone has a molecular weight of 336.44 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-1-(2-aminoethyl)-5-benzoylpiperidin-3-yl]-phenylmethanone is sourced from PubChem (CID 69173427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).