1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one

C19H27NO2 — CID 42455323

IUPAC1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC[C@@H](CCc2cccc(OC)c2)C1
InChIInChI=1S/C19H27NO2/c1-3-4-10-19(21)20-13-6-8-17(15-20)12-11-16-7-5-9-18(14-16)22-2/h3,5,7,9,14,17H,1,4,6,8,10-13,15H2,2H3/t17-/m0/s1
InChIKeyVUTHUCCIUKQEHP-KRWDZBQOSA-N
MW301.43 g/mol
LogP3.83
Rot. Bonds7

About 1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one

1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one (PubChem CID 42455323) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
PubChem CID42455323
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC[C@@H](CCc2cccc(OC)c2)C1
InChIInChI=1S/C19H27NO2/c1-3-4-10-19(21)20-13-6-8-17(15-20)12-11-16-7-5-9-18(14-16)22-2/h3,5,7,9,14,17H,1,4,6,8,10-13,15H2,2H3/t17-/m0/s1
InChIKeyVUTHUCCIUKQEHP-KRWDZBQOSA-N
XLogP3.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 45243638
methyl 4-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutanoate
CID 42558151
1-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 45219675
1-[(3S)-3-aminopiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 124628214
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 45226907
N-[2-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 95524841
N-[2-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 56866134
(3-hydroxy-4-methoxyphenyl)-[3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 56872600
(3-hydroxy-4-methoxyphenyl)-[(3S)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 95552525
3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124688981
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 62371471
(1-ethylpiperidin-4-yl)-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 25298064

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one (CID 42455323) is 1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CCC[C@@H](CCc2cccc(OC)c2)C1.
What is the InChIKey of 1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one?
The InChIKey is VUTHUCCIUKQEHP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27NO2/c1-3-4-10-19(21)20-13-6-8-17(15-20)12-11-16-7-5-9-18(14-16)22-2/h3,5,7,9,14,17H,1,4,6,8,10-13,15H2,2H3/t17-/m0/s1.
What are the key properties of 1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one?
1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one has a molecular weight of 301.43 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 42455323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).