3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]benzaldehyde

C21H20N2O4 — CID 21008017

IUPAC3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]benzaldehyde
SMILESO=Cc1cccc(OCC(=O)N2CCC(c3nc4ccccc4o3)CC2)c1
InChIInChI=1S/C21H20N2O4/c24-13-15-4-3-5-17(12-15)26-14-20(25)23-10-8-16(9-11-23)21-22-18-6-1-2-7-19(18)27-21/h1-7,12-13,16H,8-11,14H2
InChIKeyQVZKBPMBTTXNTO-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.43
Rot. Bonds5

About 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]benzaldehyde

3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]benzaldehyde (PubChem CID 21008017) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]benzaldehyde.

Molecular Properties

Compound Name3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]benzaldehyde
PubChem CID21008017
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]benzaldehyde
SMILESO=Cc1cccc(OCC(=O)N2CCC(c3nc4ccccc4o3)CC2)c1
InChIInChI=1S/C21H20N2O4/c24-13-15-4-3-5-17(12-15)26-14-20(25)23-10-8-16(9-11-23)21-22-18-6-1-2-7-19(18)27-21/h1-7,12-13,16H,8-11,14H2
InChIKeyQVZKBPMBTTXNTO-UHFFFAOYSA-N
XLogP3.43
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 21008002
N-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 17460898
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-(4-chlorophenoxy)propan-1-one
CID 55704465
2-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenoxy]acetamide
CID 24503509
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94123933
(E)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 51231314
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 29360167
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
7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55866745
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 46663861

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]benzaldehyde?
The IUPAC name of 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]benzaldehyde (CID 21008017) is 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]benzaldehyde.
What is the SMILES notation for 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]benzaldehyde?
The canonical SMILES for 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]benzaldehyde is O=Cc1cccc(OCC(=O)N2CCC(c3nc4ccccc4o3)CC2)c1.
What is the InChIKey of 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]benzaldehyde?
The InChIKey is QVZKBPMBTTXNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-13-15-4-3-5-17(12-15)26-14-20(25)23-10-8-16(9-11-23)21-22-18-6-1-2-7-19(18)27-21/h1-7,12-13,16H,8-11,14H2.
What are the key properties of 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]benzaldehyde?
3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]benzaldehyde has a molecular weight of 364.40 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 21008017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).