1-[4-(1,3-benzoxazol-2-yl)butyl]-4-(4-chlorophenyl)piperidin-4-ol

C22H25ClN2O2 — CID 127051863

IUPAC1-[4-(1,3-benzoxazol-2-yl)butyl]-4-(4-chlorophenyl)piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CCCCc2nc3ccccc3o2)CC1
InChIInChI=1S/C22H25ClN2O2/c23-18-10-8-17(9-11-18)22(26)12-15-25(16-13-22)14-4-3-7-21-24-19-5-1-2-6-20(19)27-21/h1-2,5-6,8-11,26H,3-4,7,12-16H2
InChIKeyKGFWRFDEYGDLSQ-UHFFFAOYSA-N
MW384.91 g/mol
LogP4.79
Rot. Bonds6

About 1-[4-(1,3-benzoxazol-2-yl)butyl]-4-(4-chlorophenyl)piperidin-4-ol

1-[4-(1,3-benzoxazol-2-yl)butyl]-4-(4-chlorophenyl)piperidin-4-ol (PubChem CID 127051863) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)butyl]-4-(4-chlorophenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-yl)butyl]-4-(4-chlorophenyl)piperidin-4-ol
PubChem CID127051863
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name1-[4-(1,3-benzoxazol-2-yl)butyl]-4-(4-chlorophenyl)piperidin-4-ol
SMILESOC1(c2ccc(Cl)cc2)CCN(CCCCc2nc3ccccc3o2)CC1
InChIInChI=1S/C22H25ClN2O2/c23-18-10-8-17(9-11-18)22(26)12-15-25(16-13-22)14-4-3-7-21-24-19-5-1-2-6-20(19)27-21/h1-2,5-6,8-11,26H,3-4,7,12-16H2
InChIKeyKGFWRFDEYGDLSQ-UHFFFAOYSA-N
XLogP4.79
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Benoxaprofen
CID 39941
2-(4-Chlorophenyl)benzoxazole
CID 14355
1-{2-[4-(1,3-Benzoxazol-2-yloxy)phenoxy]ethyl}-4-phenylpiperidin-4-ol
CID 11373792
{4-[4-(1,3-Benzoxazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}(1-hydroxycyclopropyl)methanone
CID 117631954
Benzoxazole, 5-chloro-2-phenyl-
CID 773072
Benzoxazole, 2-(3,4-dichlorophenyl)-
CID 18485
(2E)-2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 5900342
2-({[(E)-5-Benzooxazol-2-yl-2-(4-chloro-phenyl)-1-methyl-pent-4-enyl]-naphthalen-2-ylmethyl-carbamoyl}-methyl)-succinic acid
CID 10817731
2-(4-(((2-(3-Chlorophenyl)-5-methyloxazol-4-yl)methyl)(methyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11698867
2-(4-(((2-(3-Chlorophenyl)-5-methyloxazol-4-yl)methyl)(2,2,2-trifluoroethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11713676
1-[2-(4-Chlorophenyl)-1,3-benzoxazol-5-yl]propan-1-one
CID 13046688
[3-(5-Chloro-benzooxazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 15133831

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)butyl]-4-(4-chlorophenyl)piperidin-4-ol?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)butyl]-4-(4-chlorophenyl)piperidin-4-ol (CID 127051863) is 1-[4-(1,3-benzoxazol-2-yl)butyl]-4-(4-chlorophenyl)piperidin-4-ol.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)butyl]-4-(4-chlorophenyl)piperidin-4-ol?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)butyl]-4-(4-chlorophenyl)piperidin-4-ol is OC1(c2ccc(Cl)cc2)CCN(CCCCc2nc3ccccc3o2)CC1.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)butyl]-4-(4-chlorophenyl)piperidin-4-ol?
The InChIKey is KGFWRFDEYGDLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c23-18-10-8-17(9-11-18)22(26)12-15-25(16-13-22)14-4-3-7-21-24-19-5-1-2-6-20(19)27-21/h1-2,5-6,8-11,26H,3-4,7,12-16H2.
What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)butyl]-4-(4-chlorophenyl)piperidin-4-ol?
1-[4-(1,3-benzoxazol-2-yl)butyl]-4-(4-chlorophenyl)piperidin-4-ol has a molecular weight of 384.91 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-yl)butyl]-4-(4-chlorophenyl)piperidin-4-ol is sourced from PubChem (CID 127051863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).