4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one

C22H27NO5 — CID 90628996

IUPAC4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one
SMILESCCCCOc1ccc(C(=O)N2CCC(Oc3cc(C)oc(=O)c3)CC2)cc1
InChIInChI=1S/C22H27NO5/c1-3-4-13-26-18-7-5-17(6-8-18)22(25)23-11-9-19(10-12-23)28-20-14-16(2)27-21(24)15-20/h5-8,14-15,19H,3-4,9-13H2,1-2H3
InChIKeyLRMWKCBEQPYGJR-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.81
Rot. Bonds7

About 4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one

4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one (PubChem CID 90628996) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one
PubChem CID90628996
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one
SMILESCCCCOc1ccc(C(=O)N2CCC(Oc3cc(C)oc(=O)c3)CC2)cc1
InChIInChI=1S/C22H27NO5/c1-3-4-13-26-18-7-5-17(6-8-18)22(25)23-11-9-19(10-12-23)28-20-14-16(2)27-21(24)15-20/h5-8,14-15,19H,3-4,9-13H2,1-2H3
InChIKeyLRMWKCBEQPYGJR-UHFFFAOYSA-N
XLogP3.81
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629098
4-[1-[4-(3,4-dichlorophenyl)benzoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 121155785
4-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90628984
4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90628963
4-[1-[4-(3-methoxyphenyl)benzoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629010
(4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543778
(4-aminopiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 92922661
2-fluoro-N-[4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 90629013
4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628749
4-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629179
[4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate
CID 102208723
6-methyl-4-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]oxypyran-2-one
CID 90629092

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one (CID 90628996) is 4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one is CCCCOc1ccc(C(=O)N2CCC(Oc3cc(C)oc(=O)c3)CC2)cc1.
What is the InChIKey of 4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one?
The InChIKey is LRMWKCBEQPYGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-3-4-13-26-18-7-5-17(6-8-18)22(25)23-11-9-19(10-12-23)28-20-14-16(2)27-21(24)15-20/h5-8,14-15,19H,3-4,9-13H2,1-2H3.
What are the key properties of 4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one?
4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one has a molecular weight of 385.46 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 90628996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).