(3R)-3-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]azepan-2-one

C19H28N2O2 — CID 125138983

IUPAC(3R)-3-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]azepan-2-one
SMILESO=C1NCCCC[C@H]1N1CCC(CO)(Cc2ccccc2)CC1
InChIInChI=1S/C19H28N2O2/c22-15-19(14-16-6-2-1-3-7-16)9-12-21(13-10-19)17-8-4-5-11-20-18(17)23/h1-3,6-7,17,22H,4-5,8-15H2,(H,20,23)/t17-/m1/s1
InChIKeyJEIMTRRSCOLAFS-QGZVFWFLSA-N
MW316.44 g/mol
LogP1.97
Rot. Bonds4

About (3R)-3-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]azepan-2-one

(3R)-3-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]azepan-2-one (PubChem CID 125138983) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3R)-3-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]azepan-2-one.

Molecular Properties

Compound Name(3R)-3-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]azepan-2-one
PubChem CID125138983
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(3R)-3-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]azepan-2-one
SMILESO=C1NCCCC[C@H]1N1CCC(CO)(Cc2ccccc2)CC1
InChIInChI=1S/C19H28N2O2/c22-15-19(14-16-6-2-1-3-7-16)9-12-21(13-10-19)17-8-4-5-11-20-18(17)23/h1-3,6-7,17,22H,4-5,8-15H2,(H,20,23)/t17-/m1/s1
InChIKeyJEIMTRRSCOLAFS-QGZVFWFLSA-N
XLogP1.97
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2-chlorophenyl)piperazin-1-yl]azepan-2-one
CID 17426374
[4-benzyl-1-(piperidin-4-ylmethyl)piperidin-4-yl]methanol
CID 120858035
3-(3,4-dihydro-1H-isoquinolin-2-yl)azepan-2-one
CID 131702103
(4-benzyl-1-methylpiperidin-4-yl)methanol;hydrochloride
CID 169435400
4-benzyl-4-(hydroxymethyl)cyclohexan-1-one
CID 21433535
3-(azocan-1-yl)piperidin-2-one
CID 90761480
(3S)-3-(benzylamino)azepan-2-one
CID 40582762
(3S)-3-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]azepan-2-one
CID 95778162
[4-benzyl-1-(2,3-dihydro-1H-indol-7-ylmethyl)piperidin-4-yl]methanol
CID 120858037
molecular hydrogen;2-(2-oxoazepan-3-yl)isoindole-1,3-dione
CID 153385124
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]azepan-2-one
CID 66261873

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]azepan-2-one?
The IUPAC name of (3R)-3-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]azepan-2-one (CID 125138983) is (3R)-3-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]azepan-2-one.
What is the SMILES notation for (3R)-3-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]azepan-2-one?
The canonical SMILES for (3R)-3-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]azepan-2-one is O=C1NCCCC[C@H]1N1CCC(CO)(Cc2ccccc2)CC1.
What is the InChIKey of (3R)-3-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]azepan-2-one?
The InChIKey is JEIMTRRSCOLAFS-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H28N2O2/c22-15-19(14-16-6-2-1-3-7-16)9-12-21(13-10-19)17-8-4-5-11-20-18(17)23/h1-3,6-7,17,22H,4-5,8-15H2,(H,20,23)/t17-/m1/s1.
What are the key properties of (3R)-3-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]azepan-2-one?
(3R)-3-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]azepan-2-one has a molecular weight of 316.44 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]azepan-2-one is sourced from PubChem (CID 125138983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).