3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one

C19H29NO3 — CID 28633710

IUPAC3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
SMILESCCOc1ccc(CCC(=O)N2CCC[C@H](C)C2)cc1OCC
InChIInChI=1S/C19H29NO3/c1-4-22-17-10-8-16(13-18(17)23-5-2)9-11-19(21)20-12-6-7-15(3)14-20/h8,10,13,15H,4-7,9,11-12,14H2,1-3H3/t15-/m0/s1
InChIKeyYHPJDIRLBGDVRI-HNNXBMFYSA-N
MW319.45 g/mol
LogP3.68
Rot. Bonds7

About 3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one

3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one (PubChem CID 28633710) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
PubChem CID28633710
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one
SMILESCCOc1ccc(CCC(=O)N2CCC[C@H](C)C2)cc1OCC
InChIInChI=1S/C19H29NO3/c1-4-22-17-10-8-16(13-18(17)23-5-2)9-11-19(21)20-12-6-7-15(3)14-20/h8,10,13,15H,4-7,9,11-12,14H2,1-3H3/t15-/m0/s1
InChIKeyYHPJDIRLBGDVRI-HNNXBMFYSA-N
XLogP3.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-amino-4-prop-2-enoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 82153379
N-[2-(3,4-diethoxyphenyl)ethyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143735
ethyl (3S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014542
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-(4-ethoxy-3-methoxyphenyl)propan-1-one
CID 108534071
N-[1-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperidin-4-yl]propanamide
CID 108556122
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium
CID 8818669
(3R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 124576550
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone
CID 109002692
3-(4-ethylphenyl)-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 110749751
1-(3-aminopiperidin-1-yl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propan-1-one;hydrochloride
CID 119379360
3-(4-ethoxy-3-methoxyphenyl)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547719
N-cycloheptyl-3-(3,4-diethoxyphenyl)propanamide
CID 99949717

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one (CID 28633710) is 3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one is CCOc1ccc(CCC(=O)N2CCC[C@H](C)C2)cc1OCC.
What is the InChIKey of 3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
The InChIKey is YHPJDIRLBGDVRI-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-4-22-17-10-8-16(13-18(17)23-5-2)9-11-19(21)20-12-6-7-15(3)14-20/h8,10,13,15H,4-7,9,11-12,14H2,1-3H3/t15-/m0/s1.
What are the key properties of 3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one?
3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one has a molecular weight of 319.45 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diethoxyphenyl)-1-[(3S)-3-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 28633710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).