1-[3-(4-chlorophenyl)-3-methylbutyl]-4-(oxan-4-yl)piperidine

C21H32ClNO — CID 142475420

IUPAC1-[3-(4-chlorophenyl)-3-methylbutyl]-4-(oxan-4-yl)piperidine
SMILESCC(C)(CCN1CCC(C2CCOCC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H32ClNO/c1-21(2,19-3-5-20(22)6-4-19)11-14-23-12-7-17(8-13-23)18-9-15-24-16-10-18/h3-6,17-18H,7-16H2,1-2H3
InChIKeyQLTUTBFAFXZWTM-UHFFFAOYSA-N
MW349.95 g/mol
LogP5.15
Rot. Bonds5

About 1-[3-(4-chlorophenyl)-3-methylbutyl]-4-(oxan-4-yl)piperidine

1-[3-(4-chlorophenyl)-3-methylbutyl]-4-(oxan-4-yl)piperidine (PubChem CID 142475420) has the molecular formula C21H32ClNO and a molecular weight of 349.95 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-3-methylbutyl]-4-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-3-methylbutyl]-4-(oxan-4-yl)piperidine
PubChem CID142475420
Molecular FormulaC21H32ClNO
Molecular Weight349.95 g/mol
Exact Mass349.22
IUPAC Name1-[3-(4-chlorophenyl)-3-methylbutyl]-4-(oxan-4-yl)piperidine
SMILESCC(C)(CCN1CCC(C2CCOCC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H32ClNO/c1-21(2,19-3-5-20(22)6-4-19)11-14-23-12-7-17(8-13-23)18-9-15-24-16-10-18/h3-6,17-18H,7-16H2,1-2H3
InChIKeyQLTUTBFAFXZWTM-UHFFFAOYSA-N
XLogP5.15
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.95
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-cyclobutyl-1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]piperidine
CID 142475097
1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-4-(oxan-4-yl)piperidine
CID 142475199
1-(4-chlorophenyl)-3-morpholin-4-yl-1-phenylpropan-1-ol
CID 4072683
1-[3-(4-chlorophenyl)-3-methyl-1-phenylbutyl]-4-(oxan-4-yl)piperidine;1-[3-(4-chlorophenyl)-3-methyl-1-phenylbutyl]piperidine;4-[3-(4-methoxyphenyl)-3-methyl-1-phenylbutyl]morpholine;1-[3-(4-methoxyphenyl)-3-methyl-1-phenylbutyl]piperidine
CID 167617582
(3R)-3-(4-chlorophenyl)-6-methyl-1-morpholin-4-ylheptan-3-ol
CID 34686638
4-chloro-N-(2-morpholin-4-ylethyl)aniline
CID 28580807
2-(4-chlorophenyl)-4-morpholin-4-yl-1-phenylbutan-2-ol
CID 23940284
2-[2-(4-chlorophenyl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188054
2-(4-chlorophenyl)-4-morpholin-4-yl-1-phenylbutan-2-ol;hydrochloride
CID 163342753
N-[2-(4-chlorophenyl)propan-2-yl]oxane-4-carboxamide
CID 113091859
3-[4-[bis(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-ol
CID 19989943
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol
CID 79326592

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-3-methylbutyl]-4-(oxan-4-yl)piperidine?
The IUPAC name of 1-[3-(4-chlorophenyl)-3-methylbutyl]-4-(oxan-4-yl)piperidine (CID 142475420) is 1-[3-(4-chlorophenyl)-3-methylbutyl]-4-(oxan-4-yl)piperidine.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-3-methylbutyl]-4-(oxan-4-yl)piperidine?
The canonical SMILES for 1-[3-(4-chlorophenyl)-3-methylbutyl]-4-(oxan-4-yl)piperidine is CC(C)(CCN1CCC(C2CCOCC2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-3-methylbutyl]-4-(oxan-4-yl)piperidine?
The InChIKey is QLTUTBFAFXZWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClNO/c1-21(2,19-3-5-20(22)6-4-19)11-14-23-12-7-17(8-13-23)18-9-15-24-16-10-18/h3-6,17-18H,7-16H2,1-2H3.
What are the key properties of 1-[3-(4-chlorophenyl)-3-methylbutyl]-4-(oxan-4-yl)piperidine?
1-[3-(4-chlorophenyl)-3-methylbutyl]-4-(oxan-4-yl)piperidine has a molecular weight of 349.95 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-3-methylbutyl]-4-(oxan-4-yl)piperidine is sourced from PubChem (CID 142475420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).