2-piperazin-1-yl-2-[4-(pyridin-4-ylmethoxy)phenyl]acetaldehyde

C18H21N3O2 — CID 91445329

IUPAC2-piperazin-1-yl-2-[4-(pyridin-4-ylmethoxy)phenyl]acetaldehyde
SMILESO=CC(c1ccc(OCc2ccncc2)cc1)N1CCNCC1
InChIInChI=1S/C18H21N3O2/c22-13-18(21-11-9-20-10-12-21)16-1-3-17(4-2-16)23-14-15-5-7-19-8-6-15/h1-8,13,18,20H,9-12,14H2
InChIKeyASDQUWJQVYXOMV-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.81
Rot. Bonds6

About 2-piperazin-1-yl-2-[4-(pyridin-4-ylmethoxy)phenyl]acetaldehyde

2-piperazin-1-yl-2-[4-(pyridin-4-ylmethoxy)phenyl]acetaldehyde (PubChem CID 91445329) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-piperazin-1-yl-2-[4-(pyridin-4-ylmethoxy)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-piperazin-1-yl-2-[4-(pyridin-4-ylmethoxy)phenyl]acetaldehyde
PubChem CID91445329
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name2-piperazin-1-yl-2-[4-(pyridin-4-ylmethoxy)phenyl]acetaldehyde
SMILESO=CC(c1ccc(OCc2ccncc2)cc1)N1CCNCC1
InChIInChI=1S/C18H21N3O2/c22-13-18(21-11-9-20-10-12-21)16-1-3-17(4-2-16)23-14-15-5-7-19-8-6-15/h1-8,13,18,20H,9-12,14H2
InChIKeyASDQUWJQVYXOMV-UHFFFAOYSA-N
XLogP1.81
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-2-cyclopropyl-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171281131
1-[(4-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3763712
(2R)-2-(4-phenylmethoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183535
1-[(1S)-1-(4-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171281105
1-[(1S)-2,2,2-trifluoro-1-(4-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171293730
(1R)-1-[4-(pyridin-4-ylmethoxy)phenyl]ethanamine
CID 30072177
2-pyridin-4-yl-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]piperazine;hydrochloride
CID 120910611
(3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307026
1-[furan-2-yl-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3763713
(3R)-2,2-dimethyl-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171190739
1-[(3-methylphenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3765974
2-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120907233

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-2-[4-(pyridin-4-ylmethoxy)phenyl]acetaldehyde?
The IUPAC name of 2-piperazin-1-yl-2-[4-(pyridin-4-ylmethoxy)phenyl]acetaldehyde (CID 91445329) is 2-piperazin-1-yl-2-[4-(pyridin-4-ylmethoxy)phenyl]acetaldehyde.
What is the SMILES notation for 2-piperazin-1-yl-2-[4-(pyridin-4-ylmethoxy)phenyl]acetaldehyde?
The canonical SMILES for 2-piperazin-1-yl-2-[4-(pyridin-4-ylmethoxy)phenyl]acetaldehyde is O=CC(c1ccc(OCc2ccncc2)cc1)N1CCNCC1.
What is the InChIKey of 2-piperazin-1-yl-2-[4-(pyridin-4-ylmethoxy)phenyl]acetaldehyde?
The InChIKey is ASDQUWJQVYXOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-13-18(21-11-9-20-10-12-21)16-1-3-17(4-2-16)23-14-15-5-7-19-8-6-15/h1-8,13,18,20H,9-12,14H2.
What are the key properties of 2-piperazin-1-yl-2-[4-(pyridin-4-ylmethoxy)phenyl]acetaldehyde?
2-piperazin-1-yl-2-[4-(pyridin-4-ylmethoxy)phenyl]acetaldehyde has a molecular weight of 311.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-2-[4-(pyridin-4-ylmethoxy)phenyl]acetaldehyde is sourced from PubChem (CID 91445329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).