1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-methylpentane-1,2-dione

C20H29NO3 — CID 95486491

IUPAC1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-methylpentane-1,2-dione
SMILESCOc1ccc(CC[C@H]2CCCN(C(=O)C(=O)CC(C)C)C2)cc1
InChIInChI=1S/C20H29NO3/c1-15(2)13-19(22)20(23)21-12-4-5-17(14-21)7-6-16-8-10-18(24-3)11-9-16/h8-11,15,17H,4-7,12-14H2,1-3H3/t17-/m1/s1
InChIKeyAZUWUFUCVYMSGC-QGZVFWFLSA-N
MW331.46 g/mol
LogP3.48
Rot. Bonds7

About 1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-methylpentane-1,2-dione

1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-methylpentane-1,2-dione (PubChem CID 95486491) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-methylpentane-1,2-dione.

Molecular Properties

Compound Name1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-methylpentane-1,2-dione
PubChem CID95486491
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-methylpentane-1,2-dione
SMILESCOc1ccc(CC[C@H]2CCCN(C(=O)C(=O)CC(C)C)C2)cc1
InChIInChI=1S/C20H29NO3/c1-15(2)13-19(22)20(23)21-12-4-5-17(14-21)7-6-16-8-10-18(24-3)11-9-16/h8-11,15,17H,4-7,12-14H2,1-3H3/t17-/m1/s1
InChIKeyAZUWUFUCVYMSGC-QGZVFWFLSA-N
XLogP3.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]but-2-yn-1-one
CID 25280814
N-[2-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 95558206
3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid
CID 69258628
[(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
3-[(3S)-1-[(2S)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid
CID 124686743
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-[(3S)-1-[2-(4-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124686051
3-(methoxymethyl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-1-carboxamide
CID 90505512

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-methylpentane-1,2-dione?
The IUPAC name of 1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-methylpentane-1,2-dione (CID 95486491) is 1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-methylpentane-1,2-dione.
What is the SMILES notation for 1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-methylpentane-1,2-dione?
The canonical SMILES for 1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-methylpentane-1,2-dione is COc1ccc(CC[C@H]2CCCN(C(=O)C(=O)CC(C)C)C2)cc1.
What is the InChIKey of 1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-methylpentane-1,2-dione?
The InChIKey is AZUWUFUCVYMSGC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H29NO3/c1-15(2)13-19(22)20(23)21-12-4-5-17(14-21)7-6-16-8-10-18(24-3)11-9-16/h8-11,15,17H,4-7,12-14H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-methylpentane-1,2-dione?
1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-methylpentane-1,2-dione has a molecular weight of 331.46 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-methylpentane-1,2-dione is sourced from PubChem (CID 95486491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).