1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one

C22H30N2O4 — CID 31949439

IUPAC1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H30N2O4/c25-21(8-6-17-5-7-19-20(15-17)28-16-27-19)23-13-9-18(10-14-23)22(26)24-11-3-1-2-4-12-24/h5,7,15,18H,1-4,6,8-14,16H2
InChIKeyCPSIUFFODVLLCW-UHFFFAOYSA-N
MW386.49 g/mol
LogP2.99
Rot. Bonds4

About 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one

1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one (PubChem CID 31949439) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
PubChem CID31949439
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H30N2O4/c25-21(8-6-17-5-7-19-20(15-17)28-16-27-19)23-13-9-18(10-14-23)22(26)24-11-3-1-2-4-12-24/h5,7,15,18H,1-4,6,8-14,16H2
InChIKeyCPSIUFFODVLLCW-UHFFFAOYSA-N
XLogP2.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 10468638
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-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
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
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355315
3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one
CID 31829860
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one?
The IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one (CID 31949439) is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one.
What is the SMILES notation for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one?
The canonical SMILES for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one is O=C(CCc1ccc2c(c1)OCO2)N1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one?
The InChIKey is CPSIUFFODVLLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c25-21(8-6-17-5-7-19-20(15-17)28-16-27-19)23-13-9-18(10-14-23)22(26)24-11-3-1-2-4-12-24/h5,7,15,18H,1-4,6,8-14,16H2.
What are the key properties of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one?
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one has a molecular weight of 386.49 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one is sourced from PubChem (CID 31949439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).