1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one

C17H21NO4 — CID 112536882

IUPAC1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
SMILESCC(=O)C1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H21NO4/c1-12(19)14-6-8-18(9-7-14)17(20)5-3-13-2-4-15-16(10-13)22-11-21-15/h2,4,10,14H,3,5-9,11H2,1H3
InChIKeyIAOFBFWKQPIGDX-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.18
Rot. Bonds4

About 1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one

1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one (PubChem CID 112536882) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
PubChem CID112536882
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
SMILESCC(=O)C1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H21NO4/c1-12(19)14-6-8-18(9-7-14)17(20)5-3-13-2-4-15-16(10-13)22-11-21-15/h2,4,10,14H,3,5-9,11H2,1H3
InChIKeyIAOFBFWKQPIGDX-UHFFFAOYSA-N
XLogP2.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
3-(1,3-benzodioxol-5-yl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 158332053
3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one
CID 31829860
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
3-(1,3-benzodioxol-5-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]propan-1-one
CID 55956130
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113004370
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 10468638
N-[1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 46456295
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one?
The IUPAC name of 1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one (CID 112536882) is 1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one.
What is the SMILES notation for 1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one?
The canonical SMILES for 1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one is CC(=O)C1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one?
The InChIKey is IAOFBFWKQPIGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-12(19)14-6-8-18(9-7-14)17(20)5-3-13-2-4-15-16(10-13)22-11-21-15/h2,4,10,14H,3,5-9,11H2,1H3.
What are the key properties of 1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one?
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one has a molecular weight of 303.36 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one is sourced from PubChem (CID 112536882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).