4-[[4-[2-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde

C26H39N3O3 — CID 26339706

IUPAC4-[[4-[2-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(Cc2ccc(OCC[C@@H]3CCCCN3C(=O)CC3CCCC3)cc2)CC1
InChIInChI=1S/C26H39N3O3/c30-21-28-16-14-27(15-17-28)20-23-8-10-25(11-9-23)32-18-12-24-7-3-4-13-29(24)26(31)19-22-5-1-2-6-22/h8-11,21-22,24H,1-7,12-20H2/t24-/m0/s1
InChIKeyHYIOPMNWZRAEOW-DEOSSOPVSA-N
MW441.62 g/mol
LogP3.69
Rot. Bonds9

About 4-[[4-[2-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde

4-[[4-[2-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde (PubChem CID 26339706) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is 4-[[4-[2-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[4-[2-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde
PubChem CID26339706
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Name4-[[4-[2-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(Cc2ccc(OCC[C@@H]3CCCCN3C(=O)CC3CCCC3)cc2)CC1
InChIInChI=1S/C26H39N3O3/c30-21-28-16-14-27(15-17-28)20-23-8-10-25(11-9-23)32-18-12-24-7-3-4-13-29(24)26(31)19-22-5-1-2-6-22/h8-11,21-22,24H,1-7,12-20H2/t24-/m0/s1
InChIKeyHYIOPMNWZRAEOW-DEOSSOPVSA-N
XLogP3.69
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[2-[1-(1,3-thiazole-5-carbonyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde
CID 45221367
2-cyclopropyl-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone
CID 163339605
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-cyclopentylethanone
CID 112764711
1-[(2S)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 26344372
1-[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 45249691
1-[2-(2-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 82354475
2-(4-ethoxyphenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 60742792
2-(2-phenoxyethoxy)-1-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 94820338
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
CID 136542621
1-[2-(3-aminopropyl)pyrrolidin-1-yl]-2-cyclohexylethanone
CID 55241586
4-[2-(1-benzylpiperidin-4-yl)ethoxy]benzoic acid;but-2-enedioic acid
CID 67812960
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 80676124

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[[4-[2-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde (CID 26339706) is 4-[[4-[2-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[[4-[2-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[[4-[2-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde is O=CN1CCN(Cc2ccc(OCC[C@@H]3CCCCN3C(=O)CC3CCCC3)cc2)CC1.
What is the InChIKey of 4-[[4-[2-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde?
The InChIKey is HYIOPMNWZRAEOW-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H39N3O3/c30-21-28-16-14-27(15-17-28)20-23-8-10-25(11-9-23)32-18-12-24-7-3-4-13-29(24)26(31)19-22-5-1-2-6-22/h8-11,21-22,24H,1-7,12-20H2/t24-/m0/s1.
What are the key properties of 4-[[4-[2-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde?
4-[[4-[2-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde has a molecular weight of 441.62 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 26339706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).