(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine

C23H28ClNO — CID 58998520

IUPAC(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine
SMILESClc1ccc(C2(CN3CCC[C@H](COc4ccccc4)C3)CCC2)cc1
InChIInChI=1S/C23H28ClNO/c24-21-11-9-20(10-12-21)23(13-5-14-23)18-25-15-4-6-19(16-25)17-26-22-7-2-1-3-8-22/h1-3,7-12,19H,4-6,13-18H2/t19-/m0/s1
InChIKeyZBWJLZQFMAYOJM-IBGZPJMESA-N
MW369.94 g/mol
LogP5.55
Rot. Bonds6

About (3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine

(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine (PubChem CID 58998520) has the molecular formula C23H28ClNO and a molecular weight of 369.94 g/mol. Its IUPAC name is (3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine.

Molecular Properties

Compound Name(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine
PubChem CID58998520
Molecular FormulaC23H28ClNO
Molecular Weight369.94 g/mol
Exact Mass369.19
IUPAC Name(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine
SMILESClc1ccc(C2(CN3CCC[C@H](COc4ccccc4)C3)CCC2)cc1
InChIInChI=1S/C23H28ClNO/c24-21-11-9-20(10-12-21)23(13-5-14-23)18-25-15-4-6-19(16-25)17-26-22-7-2-1-3-8-22/h1-3,7-12,19H,4-6,13-18H2/t19-/m0/s1
InChIKeyZBWJLZQFMAYOJM-IBGZPJMESA-N
XLogP5.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.94
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(phenoxymethyl)-1-[(1-phenylcyclobutyl)methyl]piperidine
CID 129386848
tris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 161196249
(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidine
CID 58737554
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone
CID 110638734
4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86972233
1-ethyl-4-methylbenzene;3-[(4-methoxyphenoxy)methyl]-1-[(1-phenylcyclobutyl)methyl]piperidine;3-[(4-methoxyphenoxy)methyl]piperidine;1-phenylcyclobutane-1-carbaldehyde
CID 159115518
1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone
CID 58737442
[(3R)-1-[[1-(4-chlorophenyl)cyclopropyl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 51505536
N-[[1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]aniline;N-[[1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-3-yl]methyl]-N-methylaniline;iodomethane;oxolane
CID 159395104
1-[(2-fluoro-6-nitrophenyl)methyl]-3-(phenoxymethyl)piperidine
CID 86972286
N-methyl-2-[3-(phenoxymethyl)piperidin-1-yl]-N-phenylacetamide
CID 86972191
N-(3,4-difluorophenyl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972309

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine?
The IUPAC name of (3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine (CID 58998520) is (3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine.
What is the SMILES notation for (3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine?
The canonical SMILES for (3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine is Clc1ccc(C2(CN3CCC[C@H](COc4ccccc4)C3)CCC2)cc1.
What is the InChIKey of (3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine?
The InChIKey is ZBWJLZQFMAYOJM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28ClNO/c24-21-11-9-20(10-12-21)23(13-5-14-23)18-25-15-4-6-19(16-25)17-26-22-7-2-1-3-8-22/h1-3,7-12,19H,4-6,13-18H2/t19-/m0/s1.
What are the key properties of (3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine?
(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine has a molecular weight of 369.94 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine is sourced from PubChem (CID 58998520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).