1-[4-(3-phenoxypropoxy)phenyl]-2-piperidin-2-ylethanone

C22H27NO3 — CID 22237356

IUPAC1-[4-(3-phenoxypropoxy)phenyl]-2-piperidin-2-ylethanone
SMILESO=C(CC1CCCCN1)c1ccc(OCCCOc2ccccc2)cc1
InChIInChI=1S/C22H27NO3/c24-22(17-19-7-4-5-14-23-19)18-10-12-21(13-11-18)26-16-6-15-25-20-8-2-1-3-9-20/h1-3,8-13,19,23H,4-7,14-17H2
InChIKeyGZUUSPUYZCSRMS-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.25
Rot. Bonds9

About 1-[4-(3-phenoxypropoxy)phenyl]-2-piperidin-2-ylethanone

1-[4-(3-phenoxypropoxy)phenyl]-2-piperidin-2-ylethanone (PubChem CID 22237356) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-[4-(3-phenoxypropoxy)phenyl]-2-piperidin-2-ylethanone.

Molecular Properties

Compound Name1-[4-(3-phenoxypropoxy)phenyl]-2-piperidin-2-ylethanone
PubChem CID22237356
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name1-[4-(3-phenoxypropoxy)phenyl]-2-piperidin-2-ylethanone
SMILESO=C(CC1CCCCN1)c1ccc(OCCCOc2ccccc2)cc1
InChIInChI=1S/C22H27NO3/c24-22(17-19-7-4-5-14-23-19)18-10-12-21(13-11-18)26-16-6-15-25-20-8-2-1-3-9-20/h1-3,8-13,19,23H,4-7,14-17H2
InChIKeyGZUUSPUYZCSRMS-UHFFFAOYSA-N
XLogP4.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-2-pyrrolidin-2-ylethanone
CID 14176779
4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoic acid
CID 94751423
benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate
CID 86321634
4-(2-piperidin-2-ylethoxy)benzamide
CID 43150005
1-[4-[2-[(2R)-piperidin-2-yl]ethoxy]phenyl]ethanone
CID 86320597
1-(4-fluorophenyl)-2-[(2S)-pyrrolidin-2-yl]ethanone
CID 96581833
1-(4-hydroxyphenyl)-2-pyrrolidin-2-ylethanone
CID 71390578
2-(2-phenoxyethoxymethyl)piperidine
CID 24692889
2-(4-ethylpiperidin-2-yl)-1-(4-propoxyphenyl)ethanone
CID 114425653
2-piperidin-2-yl-1-pyridin-2-ylethanone
CID 79539171
(2S)-2-[2-(4-phenylphenoxy)ethyl]piperidine
CID 28749943
3-phenoxy-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106638318

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-phenoxypropoxy)phenyl]-2-piperidin-2-ylethanone?
The IUPAC name of 1-[4-(3-phenoxypropoxy)phenyl]-2-piperidin-2-ylethanone (CID 22237356) is 1-[4-(3-phenoxypropoxy)phenyl]-2-piperidin-2-ylethanone.
What is the SMILES notation for 1-[4-(3-phenoxypropoxy)phenyl]-2-piperidin-2-ylethanone?
The canonical SMILES for 1-[4-(3-phenoxypropoxy)phenyl]-2-piperidin-2-ylethanone is O=C(CC1CCCCN1)c1ccc(OCCCOc2ccccc2)cc1.
What is the InChIKey of 1-[4-(3-phenoxypropoxy)phenyl]-2-piperidin-2-ylethanone?
The InChIKey is GZUUSPUYZCSRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c24-22(17-19-7-4-5-14-23-19)18-10-12-21(13-11-18)26-16-6-15-25-20-8-2-1-3-9-20/h1-3,8-13,19,23H,4-7,14-17H2.
What are the key properties of 1-[4-(3-phenoxypropoxy)phenyl]-2-piperidin-2-ylethanone?
1-[4-(3-phenoxypropoxy)phenyl]-2-piperidin-2-ylethanone has a molecular weight of 353.46 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-phenoxypropoxy)phenyl]-2-piperidin-2-ylethanone is sourced from PubChem (CID 22237356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).