1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

C18H27NO3 — CID 99787961

IUPAC1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
SMILESCC[C@]1(CO)CCCN(C(=O)CCc2ccccc2OC)C1
InChIInChI=1S/C18H27NO3/c1-3-18(14-20)11-6-12-19(13-18)17(21)10-9-15-7-4-5-8-16(15)22-2/h4-5,7-8,20H,3,6,9-14H2,1-2H3/t18-/m0/s1
InChIKeyLOZBUTPOZWDRPR-SFHVURJKSA-N
MW305.42 g/mol
LogP2.64
Rot. Bonds6

About 1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one (PubChem CID 99787961) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
PubChem CID99787961
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
SMILESCC[C@]1(CO)CCCN(C(=O)CCc2ccccc2OC)C1
InChIInChI=1S/C18H27NO3/c1-3-18(14-20)11-6-12-19(13-18)17(21)10-9-15-7-4-5-8-16(15)22-2/h4-5,7-8,20H,3,6,9-14H2,1-2H3/t18-/m0/s1
InChIKeyLOZBUTPOZWDRPR-SFHVURJKSA-N
XLogP2.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dimethoxyphenyl)-1-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 97149432
1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 82090865
3-(2-methoxyphenyl)-1-(1,3-oxazinan-3-yl)propan-1-one
CID 110739649
1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 56896304
3-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110755813
methyl 4-[3-(2-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 110365875
(3R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
CID 162633984
[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-4-methylphenyl)methanone
CID 97142502
1-[4-[3-(2-methoxyphenyl)propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55471047
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 72901145
(3R,4S)-3-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-4-propylpiperidine-4-carboxylic acid
CID 162630509
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one
CID 134061684

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one (CID 99787961) is 1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one is CC[C@]1(CO)CCCN(C(=O)CCc2ccccc2OC)C1.
What is the InChIKey of 1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The InChIKey is LOZBUTPOZWDRPR-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27NO3/c1-3-18(14-20)11-6-12-19(13-18)17(21)10-9-15-7-4-5-8-16(15)22-2/h4-5,7-8,20H,3,6,9-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one has a molecular weight of 305.42 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 99787961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).