1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]but-2-yn-1-one

C18H23NO2 — CID 25280814

IUPAC1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H](CCc2ccc(OC)cc2)C1
InChIInChI=1S/C18H23NO2/c1-3-5-18(20)19-13-4-6-16(14-19)8-7-15-9-11-17(21-2)12-10-15/h9-12,16H,4,6-8,13-14H2,1-2H3/t16-/m1/s1
InChIKeyFSTMCDSRDPSBPN-MRXNPFEDSA-N
MW285.39 g/mol
LogP2.89
Rot. Bonds4

About 1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]but-2-yn-1-one

1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 25280814) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]but-2-yn-1-one
PubChem CID25280814
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@H](CCc2ccc(OC)cc2)C1
InChIInChI=1S/C18H23NO2/c1-3-5-18(20)19-13-4-6-16(14-19)8-7-15-9-11-17(21-2)12-10-15/h9-12,16H,4,6-8,13-14H2,1-2H3/t16-/m1/s1
InChIKeyFSTMCDSRDPSBPN-MRXNPFEDSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-methylpentane-1,2-dione
CID 95486491
3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid
CID 69258628
N-[2-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 95558206
[(3R)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 25310805
[(3R)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 25304662
[(3R)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 25374189
2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]ethanone
CID 56877144
1-ethyl-3-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-6-methylpyridin-2-one
CID 95552185
1-[5-[3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 45208957
3-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 90505512
3-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124686051
(3S)-3-[2-(4-methoxyphenyl)ethyl]-1-methylpyrrolidine
CID 150264737

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]but-2-yn-1-one (CID 25280814) is 1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@H](CCc2ccc(OC)cc2)C1.
What is the InChIKey of 1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]but-2-yn-1-one?
The InChIKey is FSTMCDSRDPSBPN-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23NO2/c1-3-5-18(20)19-13-4-6-16(14-19)8-7-15-9-11-17(21-2)12-10-15/h9-12,16H,4,6-8,13-14H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]but-2-yn-1-one?
1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 285.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 25280814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).