1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one

C23H26N2O3 — CID 29360167

IUPAC1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one
SMILESCc1ccc(OCCCC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C23H26N2O3/c1-17-8-10-19(11-9-17)27-16-4-7-22(26)25-14-12-18(13-15-25)23-24-20-5-2-3-6-21(20)28-23/h2-3,5-6,8-11,18H,4,7,12-16H2,1H3
InChIKeyKLLDPIRBZDUCPM-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.70
Rot. Bonds6

About 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one

1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one (PubChem CID 29360167) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one
PubChem CID29360167
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one
SMILESCc1ccc(OCCCC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C23H26N2O3/c1-17-8-10-19(11-9-17)27-16-4-7-22(26)25-14-12-18(13-15-25)23-24-20-5-2-3-6-21(20)28-23/h2-3,5-6,8-11,18H,4,7,12-16H2,1H3
InChIKeyKLLDPIRBZDUCPM-UHFFFAOYSA-N
XLogP4.70
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-chlorophenoxy)propan-1-one
CID 55704465
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 46663861
4-[4-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
CID 55733706
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 24545054
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 24545071
tert-butyl N-[4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutyl]carbamate
CID 51217581
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 21008002
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 31186982
ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate
CID 21007968
N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-ethoxybenzamide
CID 31187832
3-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-methyl-1,3-thiazol-2-one
CID 31363088
N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 17460898

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one (CID 29360167) is 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one is Cc1ccc(OCCCC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one?
The InChIKey is KLLDPIRBZDUCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-17-8-10-19(11-9-17)27-16-4-7-22(26)25-14-12-18(13-15-25)23-24-20-5-2-3-6-21(20)28-23/h2-3,5-6,8-11,18H,4,7,12-16H2,1H3.
What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one?
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one has a molecular weight of 378.47 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one is sourced from PubChem (CID 29360167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).