oxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde

C18H25NO6 — CID 2949977

IUPACoxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde
SMILESO=C(O)C(=O)O.O=Cc1cccc(OCCCCN2CCCCC2)c1
InChIInChI=1S/C16H23NO2.C2H2O4/c18-14-15-7-6-8-16(13-15)19-12-5-4-11-17-9-2-1-3-10-17;3-1(4)2(5)6/h6-8,13-14H,1-5,9-12H2;(H,3,4)(H,5,6)
InChIKeyFFDXBWSEGRBAQD-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.30
Rot. Bonds7

About oxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde

oxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde (PubChem CID 2949977) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is oxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde.

Molecular Properties

Compound Nameoxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde
PubChem CID2949977
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Nameoxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde
SMILESO=C(O)C(=O)O.O=Cc1cccc(OCCCCN2CCCCC2)c1
InChIInChI=1S/C16H23NO2.C2H2O4/c18-14-15-7-6-8-16(13-15)19-12-5-4-11-17-9-2-1-3-10-17;3-1(4)2(5)6/h6-8,13-14H,1-5,9-12H2;(H,3,4)(H,5,6)
InChIKeyFFDXBWSEGRBAQD-UHFFFAOYSA-N
XLogP2.30
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane
CID 155512264
1-[4-(3-ethylphenoxy)butyl]piperidine;oxalic acid
CID 2922693
1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
CID 2944095
(Z)-2-phenyl-3-[3-(2-piperidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20986724
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
1-[4-(3-bromophenoxy)butyl]piperidine
CID 2297384
3-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]butoxy]benzaldehyde
CID 99992136
1-[6-(3-chlorophenoxy)hexyl]azepane
CID 127038677
1-[6-(3-methoxyphenoxy)hexyl]piperidine
CID 2232457
1-[6-(3-chlorophenoxy)hexyl]piperidine
CID 2057716
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666

Frequently Asked Questions

What is the IUPAC name of oxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde?
The IUPAC name of oxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde (CID 2949977) is oxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde.
What is the SMILES notation for oxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde?
The canonical SMILES for oxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde is O=C(O)C(=O)O.O=Cc1cccc(OCCCCN2CCCCC2)c1.
What is the InChIKey of oxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde?
The InChIKey is FFDXBWSEGRBAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.C2H2O4/c18-14-15-7-6-8-16(13-15)19-12-5-4-11-17-9-2-1-3-10-17;3-1(4)2(5)6/h6-8,13-14H,1-5,9-12H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde?
oxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde has a molecular weight of 351.40 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;3-(4-piperidin-1-ylbutoxy)benzaldehyde is sourced from PubChem (CID 2949977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).