1-[2-(3-methoxypropyl)piperidin-1-yl]-2-methyl-2-(4-methylphenoxy)propan-1-one

C20H31NO3 — CID 70739489

IUPAC1-[2-(3-methoxypropyl)piperidin-1-yl]-2-methyl-2-(4-methylphenoxy)propan-1-one
SMILESCOCCCC1CCCCN1C(=O)C(C)(C)Oc1ccc(C)cc1
InChIInChI=1S/C20H31NO3/c1-16-10-12-18(13-11-16)24-20(2,3)19(22)21-14-6-5-8-17(21)9-7-15-23-4/h10-13,17H,5-9,14-15H2,1-4H3
InChIKeyRHSLTFNWUVMXTL-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.96
Rot. Bonds7

About 1-[2-(3-methoxypropyl)piperidin-1-yl]-2-methyl-2-(4-methylphenoxy)propan-1-one

1-[2-(3-methoxypropyl)piperidin-1-yl]-2-methyl-2-(4-methylphenoxy)propan-1-one (PubChem CID 70739489) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 1-[2-(3-methoxypropyl)piperidin-1-yl]-2-methyl-2-(4-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[2-(3-methoxypropyl)piperidin-1-yl]-2-methyl-2-(4-methylphenoxy)propan-1-one
PubChem CID70739489
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name1-[2-(3-methoxypropyl)piperidin-1-yl]-2-methyl-2-(4-methylphenoxy)propan-1-one
SMILESCOCCCC1CCCCN1C(=O)C(C)(C)Oc1ccc(C)cc1
InChIInChI=1S/C20H31NO3/c1-16-10-12-18(13-11-16)24-20(2,3)19(22)21-14-6-5-8-17(21)9-7-15-23-4/h10-13,17H,5-9,14-15H2,1-4H3
InChIKeyRHSLTFNWUVMXTL-UHFFFAOYSA-N
XLogP3.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-[2-(4-fluorophenoxy)-2-methylpropanoyl]piperidin-2-yl]acetate
CID 78901290
[4-(4-methoxyphenoxy)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone
CID 131946602
(3-fluoro-4-methylphenyl)-[(2S)-2-(3-methoxypropyl)piperidin-1-yl]methanone
CID 96575750
(4-nitrophenyl) (2R)-2-(3-methoxypropyl)piperidine-1-carboxylate
CID 99868555
1-[2-(3-methoxypropyl)piperidin-1-yl]-2-pyridin-4-ylethanone
CID 131906931
1-[2-(3-methoxypropyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 70725098
2-(4-chlorophenoxy)-2-methyl-1-(2-methylpiperidin-1-yl)propan-1-one
CID 2937910
(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)-[(2S)-2-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97154872
[(2R)-2-(3-methoxypropyl)piperidin-1-yl]-[4-(1-methylimidazol-2-yl)phenyl]methanone
CID 126425707
[(2S)-2-(3-methoxypropyl)piperidin-1-yl]-[4-(1-methylimidazol-2-yl)phenyl]methanone
CID 126425708
3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid
CID 124696443
[2-(difluoromethoxy)phenyl]-[2-(3-methoxypropyl)piperidin-1-yl]methanone
CID 70741469

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxypropyl)piperidin-1-yl]-2-methyl-2-(4-methylphenoxy)propan-1-one?
The IUPAC name of 1-[2-(3-methoxypropyl)piperidin-1-yl]-2-methyl-2-(4-methylphenoxy)propan-1-one (CID 70739489) is 1-[2-(3-methoxypropyl)piperidin-1-yl]-2-methyl-2-(4-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[2-(3-methoxypropyl)piperidin-1-yl]-2-methyl-2-(4-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[2-(3-methoxypropyl)piperidin-1-yl]-2-methyl-2-(4-methylphenoxy)propan-1-one is COCCCC1CCCCN1C(=O)C(C)(C)Oc1ccc(C)cc1.
What is the InChIKey of 1-[2-(3-methoxypropyl)piperidin-1-yl]-2-methyl-2-(4-methylphenoxy)propan-1-one?
The InChIKey is RHSLTFNWUVMXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-16-10-12-18(13-11-16)24-20(2,3)19(22)21-14-6-5-8-17(21)9-7-15-23-4/h10-13,17H,5-9,14-15H2,1-4H3.
What are the key properties of 1-[2-(3-methoxypropyl)piperidin-1-yl]-2-methyl-2-(4-methylphenoxy)propan-1-one?
1-[2-(3-methoxypropyl)piperidin-1-yl]-2-methyl-2-(4-methylphenoxy)propan-1-one has a molecular weight of 333.47 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxypropyl)piperidin-1-yl]-2-methyl-2-(4-methylphenoxy)propan-1-one is sourced from PubChem (CID 70739489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).