1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one

C17H25NO4 — CID 84579262

IUPAC1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one
SMILESCOC1(OC)CCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C17H25NO4/c1-20-17(21-2)10-12-18(13-11-17)16(19)9-6-14-22-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3
InChIKeyHRLLAQYPPBAHIV-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.46
Rot. Bonds7

About 1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one

1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one (PubChem CID 84579262) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one
PubChem CID84579262
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one
SMILESCOC1(OC)CCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C17H25NO4/c1-20-17(21-2)10-12-18(13-11-17)16(19)9-6-14-22-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3
InChIKeyHRLLAQYPPBAHIV-UHFFFAOYSA-N
XLogP2.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-4-phenoxybutan-1-one
CID 70787589
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-phenoxybutan-1-one
CID 27473703
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536249
1-[4-methyl-4-(methylamino)piperidin-1-yl]-3-phenoxypropan-1-one
CID 115304623
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 108533628
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 39161575
1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536250
butyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
CID 108569114
2-(dimethylamino)-8-(4-phenoxybutanoyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118770086

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one?
The IUPAC name of 1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one (CID 84579262) is 1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one.
What is the SMILES notation for 1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one?
The canonical SMILES for 1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one is COC1(OC)CCN(C(=O)CCCOc2ccccc2)CC1.
What is the InChIKey of 1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one?
The InChIKey is HRLLAQYPPBAHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-20-17(21-2)10-12-18(13-11-17)16(19)9-6-14-22-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3.
What are the key properties of 1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one?
1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one has a molecular weight of 307.39 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethoxypiperidin-1-yl)-4-phenoxybutan-1-one is sourced from PubChem (CID 84579262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).