(3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one

C19H28N2O — CID 124953467

IUPAC(3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one
SMILESO=C1[C@@H](C2CCNCC2)CCCCN1CCc1ccccc1
InChIInChI=1S/C19H28N2O/c22-19-18(17-9-12-20-13-10-17)8-4-5-14-21(19)15-11-16-6-2-1-3-7-16/h1-3,6-7,17-18,20H,4-5,8-15H2/t18-/m1/s1
InChIKeyDVKBQWZHXJBLDY-GOSISDBHSA-N
MW300.45 g/mol
LogP2.86
Rot. Bonds4

About (3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one

(3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one (PubChem CID 124953467) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is (3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one.

Molecular Properties

Compound Name(3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one
PubChem CID124953467
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name(3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one
SMILESO=C1[C@@H](C2CCNCC2)CCCCN1CCc1ccccc1
InChIInChI=1S/C19H28N2O/c22-19-18(17-9-12-20-13-10-17)8-4-5-14-21(19)15-11-16-6-2-1-3-7-16/h1-3,6-7,17-18,20H,4-5,8-15H2/t18-/m1/s1
InChIKeyDVKBQWZHXJBLDY-GOSISDBHSA-N
XLogP2.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one?
The IUPAC name of (3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one (CID 124953467) is (3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one.
What is the SMILES notation for (3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one?
The canonical SMILES for (3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one is O=C1[C@@H](C2CCNCC2)CCCCN1CCc1ccccc1.
What is the InChIKey of (3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one?
The InChIKey is DVKBQWZHXJBLDY-GOSISDBHSA-N. The full InChI is InChI=1S/C19H28N2O/c22-19-18(17-9-12-20-13-10-17)8-4-5-14-21(19)15-11-16-6-2-1-3-7-16/h1-3,6-7,17-18,20H,4-5,8-15H2/t18-/m1/s1.
What are the key properties of (3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one?
(3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one has a molecular weight of 300.45 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-phenylethyl)-3-piperidin-4-ylazepan-2-one is sourced from PubChem (CID 124953467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).