1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one

C24H27NO4 — CID 46449744

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one
SMILESCC(CC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1
InChIInChI=1S/C24H27NO4/c1-17(18-5-3-2-4-6-18)15-23(26)25-11-9-19(10-12-25)24(27)20-7-8-21-22(16-20)29-14-13-28-21/h2-8,16-17,19H,9-15H2,1H3
InChIKeyHJTUUNWSLVWJAG-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.07
Rot. Bonds5

About 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one

1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one (PubChem CID 46449744) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one
PubChem CID46449744
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one
SMILESCC(CC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1
InChIInChI=1S/C24H27NO4/c1-17(18-5-3-2-4-6-18)15-23(26)25-11-9-19(10-12-25)24(27)20-7-8-21-22(16-20)29-14-13-28-21/h2-8,16-17,19H,9-15H2,1H3
InChIKeyHJTUUNWSLVWJAG-UHFFFAOYSA-N
XLogP4.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-methylbutan-1-one
CID 51332148
N-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 42934506
3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(1-phenylethyl)propanamide
CID 43065643
(E)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 41310868
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 33368738
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 18142936
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
N-hydroxy-4-(3-phenylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440186
1-(4-aminopiperidin-1-yl)-3-phenylbutan-1-one
CID 72638559
ethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate
CID 95187154
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
CID 38206225
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one (CID 46449744) is 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one is CC(CC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one?
The InChIKey is HJTUUNWSLVWJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-17(18-5-3-2-4-6-18)15-23(26)25-11-9-19(10-12-25)24(27)20-7-8-21-22(16-20)29-14-13-28-21/h2-8,16-17,19H,9-15H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one?
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one has a molecular weight of 393.48 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 46449744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).