acetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

C26H32N2O5 — CID 159757597

IUPACacetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCC=O.COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3ccccc23)CC1
InChIInChI=1S/C24H28N2O4.C2H4O/c1-17(27)19-8-9-22(23(16-19)28-2)29-15-5-12-26-13-10-18(11-14-26)24-20-6-3-4-7-21(20)30-25-24;1-2-3/h3-4,6-9,16,18H,5,10-15H2,1-2H3;2H,1H3
InChIKeyNELUFNDTSZGLSP-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.89
Rot. Bonds8

About acetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone

acetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 159757597) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is acetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Nameacetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
PubChem CID159757597
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Nameacetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCC=O.COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3ccccc23)CC1
InChIInChI=1S/C24H28N2O4.C2H4O/c1-17(27)19-8-9-22(23(16-19)28-2)29-15-5-12-26-13-10-18(11-14-26)24-20-6-3-4-7-21(20)30-25-24;1-2-3/h3-4,6-9,16,18H,5,10-15H2,1-2H3;2H,1H3
InChIKeyNELUFNDTSZGLSP-UHFFFAOYSA-N
XLogP4.89
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;but-2-enedioic acid
CID 67593546
1-[4-[3-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 10320252
(E)-but-2-enedioic acid;1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 67167479
1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;2-hydroxybenzoic acid
CID 69086261
1-[4-[2-[3-(1,2-benzoxazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethoxy]-3-methoxyphenyl]ethanone;(E)-but-2-enedioic acid
CID 86747091
5-fluoro-3-[1-[3-(2-methoxyphenoxy)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 140972227
1-[4-[3-[4-(2H-indazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15840012
(E)-but-2-enedioic acid;bis(1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone)
CID 131718779
4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-(trideuterio(113C)methoxy)benzoic acid
CID 163322098
N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide
CID 10343244
3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 142644427
1-[4-[3-[4-(1-benzoyl-6-fluoroindazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 18973226

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of acetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (CID 159757597) is acetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for acetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for acetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is CC=O.COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3ccccc23)CC1.
What is the InChIKey of acetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is NELUFNDTSZGLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4.C2H4O/c1-17(27)19-8-9-22(23(16-19)28-2)29-15-5-12-26-13-10-18(11-14-26)24-20-6-3-4-7-21(20)30-25-24;1-2-3/h3-4,6-9,16,18H,5,10-15H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
acetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 452.55 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 159757597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).