5-(4-acetylphenyl)pentanal;1-(3,4-dimethoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol;ethane

C31H47NO5 — CID 143969407

IUPAC5-(4-acetylphenyl)pentanal;1-(3,4-dimethoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol;ethane
SMILESCC.CC(=O)c1ccc(CCCCC=O)cc1.COc1ccc(C(O)C(C)CN2CCCC2)cc1OC
InChIInChI=1S/C16H25NO3.C13H16O2.C2H6/c1-12(11-17-8-4-5-9-17)16(18)13-6-7-14(19-2)15(10-13)20-3;1-11(15)13-8-6-12(7-9-13)5-3-2-4-10-14;1-2/h6-7,10,12,16,18H,4-5,8-9,11H2,1-3H3;6-10H,2-5H2,1H3;1-2H3
InChIKeyLEPUGFWDIYVDFM-UHFFFAOYSA-N
MW513.72 g/mol
LogP6.30
Rot. Bonds12

About 5-(4-acetylphenyl)pentanal;1-(3,4-dimethoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol;ethane

5-(4-acetylphenyl)pentanal;1-(3,4-dimethoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol;ethane (PubChem CID 143969407) has the molecular formula C31H47NO5 and a molecular weight of 513.72 g/mol. Its IUPAC name is 5-(4-acetylphenyl)pentanal;1-(3,4-dimethoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol;ethane.

Molecular Properties

Compound Name5-(4-acetylphenyl)pentanal;1-(3,4-dimethoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol;ethane
PubChem CID143969407
Molecular FormulaC31H47NO5
Molecular Weight513.72 g/mol
Exact Mass513.35
IUPAC Name5-(4-acetylphenyl)pentanal;1-(3,4-dimethoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol;ethane
SMILESCC.CC(=O)c1ccc(CCCCC=O)cc1.COc1ccc(C(O)C(C)CN2CCCC2)cc1OC
InChIInChI=1S/C16H25NO3.C13H16O2.C2H6/c1-12(11-17-8-4-5-9-17)16(18)13-6-7-14(19-2)15(10-13)20-3;1-11(15)13-8-6-12(7-9-13)5-3-2-4-10-14;1-2/h6-7,10,12,16,18H,4-5,8-9,11H2,1-3H3;6-10H,2-5H2,1H3;1-2H3
InChIKeyLEPUGFWDIYVDFM-UHFFFAOYSA-N
XLogP6.30
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.72
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethanol
CID 56686974
1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
3-(4-acetylphenyl)propanal
CID 11030349
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61471655
4-(azepan-1-ylmethyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 94014174
(1S,2R)-1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol
CID 122470872
(3,4-dimethoxyphenyl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 9109670
1-(3-fluoro-4-methoxyphenyl)-2-phenyl-3-pyrrolidin-1-ylpropan-1-ol;hydrochloride
CID 3066416
2-(5-acetyl-2-methoxyphenyl)-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
CID 51505135
1-[4-[3-(azepan-1-yl)-2-methylpropoxy]phenyl]ethanone
CID 82037445
(1S)-1-(3-fluoro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanol
CID 94264435
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
CID 25369320

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylphenyl)pentanal;1-(3,4-dimethoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol;ethane?
The IUPAC name of 5-(4-acetylphenyl)pentanal;1-(3,4-dimethoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol;ethane (CID 143969407) is 5-(4-acetylphenyl)pentanal;1-(3,4-dimethoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol;ethane.
What is the SMILES notation for 5-(4-acetylphenyl)pentanal;1-(3,4-dimethoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol;ethane?
The canonical SMILES for 5-(4-acetylphenyl)pentanal;1-(3,4-dimethoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol;ethane is CC.CC(=O)c1ccc(CCCCC=O)cc1.COc1ccc(C(O)C(C)CN2CCCC2)cc1OC.
What is the InChIKey of 5-(4-acetylphenyl)pentanal;1-(3,4-dimethoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol;ethane?
The InChIKey is LEPUGFWDIYVDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3.C13H16O2.C2H6/c1-12(11-17-8-4-5-9-17)16(18)13-6-7-14(19-2)15(10-13)20-3;1-11(15)13-8-6-12(7-9-13)5-3-2-4-10-14;1-2/h6-7,10,12,16,18H,4-5,8-9,11H2,1-3H3;6-10H,2-5H2,1H3;1-2H3.
What are the key properties of 5-(4-acetylphenyl)pentanal;1-(3,4-dimethoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol;ethane?
5-(4-acetylphenyl)pentanal;1-(3,4-dimethoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol;ethane has a molecular weight of 513.72 g/mol, XLogP of 6.30, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylphenyl)pentanal;1-(3,4-dimethoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol;ethane is sourced from PubChem (CID 143969407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).