2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone

C15H17ClN2O2 — CID 63397987

IUPAC2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCC(CCl)CC1
InChIInChI=1S/C15H17ClN2O2/c16-10-11-5-7-18(8-6-11)15(19)9-13-12-3-1-2-4-14(12)20-17-13/h1-4,11H,5-10H2
InChIKeyQBFYIDREMYOLRC-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.85
Rot. Bonds3

About 2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone (PubChem CID 63397987) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone
PubChem CID63397987
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCC(CCl)CC1
InChIInChI=1S/C15H17ClN2O2/c16-10-11-5-7-18(8-6-11)15(19)9-13-12-3-1-2-4-14(12)20-17-13/h1-4,11H,5-10H2
InChIKeyQBFYIDREMYOLRC-UHFFFAOYSA-N
XLogP2.85
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63264257
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
1-[4-(benzenesulfonyl)piperidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
CID 71808758
2-(1,2-benzoxazol-3-yl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
2-(1,2-benzoxazol-3-yl)-1-(4-chloro-3-methylpiperidin-1-yl)ethanone
CID 114682976
4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850189
2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
CID 80659996
2-(1,2-benzoxazol-3-yl)-1-[4-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]ethanone
CID 121017833
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224813
2-(1,2-benzoxazol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 9210016
2-(1,2-benzoxazol-3-yl)-1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102786626

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone (CID 63397987) is 2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone is O=C(Cc1noc2ccccc12)N1CCC(CCl)CC1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone?
The InChIKey is QBFYIDREMYOLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c16-10-11-5-7-18(8-6-11)15(19)9-13-12-3-1-2-4-14(12)20-17-13/h1-4,11H,5-10H2.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone has a molecular weight of 292.77 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 63397987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).